sodium 4-[3-isocyano-2-(methylsulfonylamino)-4-phenyl-pyrrol-1-yl]butane-1-sulfonate

Systemtic Name: sodium 4-[3-isocyano-2-(methylsulfonylamino)-4-phenyl-pyrrol-1-yl]butane-1-sulfonate Openeye Name: sodium 4-[3-isocyano-2-(methanesulfonamido)-4-phenyl-pyrrol-1-yl]butane-1-sulfonate CAS Name: sodium 4-[3-isocyano-2-(methanesulfonamido)-4-phenyl-1-pyrrolyl]-1-butanesulfonate IUPAC Name: sodium 4-[3-isocyano-2-(methanesulfonamido)-4-phenylpyrrol-1-yl]butane-1-sulfonate Traditional Name: sodium 4-[3-isocyano-2-(methanesulfonamido)-4-phenyl-pyrrol-1-yl]butane-1-sulfonate Formula: C16H18N3NaO5S2 MolecularWeight: 419.45099

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Descriptors Computed from Structure

Canonical SMILES:

CS(=O)(=O)NC1=C(C(=CN1CCCCS(=O)(=O)[O-])C2=CC=CC=C2)[N+]#[C-].[Na+]

Isomeric SMILES

CS(=O)(=O)NC1=C(C(=CN1CCCCS(=O)(=O)[O-])C2=CC=CC=C2)[N+]#[C-].[Na+]

InChI

InChI=1S/C16H19N3O5S2.Na/c1-17-15-14(13-8-4-3-5-9-13)12-19(16(15)18-25(2,20)21)10-6-7-11-26(22,23)24;/h3-5,8-9,12,18H,6-7,10-11H2,2H3,(H,22,23,24);/q;+1/p-1