4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-nitro-aniline

Systemtic Name: 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-nitro-aniline Openeye Name: 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-nitro-aniline CAS Name: 4-(1-azepanylsulfonyl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-nitroaniline IUPAC Name: 4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]-2-nitroaniline Traditional Name: [4-(azepan-1-ylsulfonyl)-2-nitro-phenyl]-[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amine Formula: C21H25N3O6S MolecularWeight: 447.5047

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC2=C(C=C1)OCO2)NC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

Isomeric SMILES

C[C@H](C1=CC2=C(C=C1)OCO2)NC3=C(C=C(C=C3)S(=O)(=O)N4CCCCCC4)[N+](=O)[O-]

InChI

InChI=1S/C21H25N3O6S/c1-15(16-6-9-20-21(12-16)30-14-29-20)22-18-8-7-17(13-19(18)24(25)26)31(27,28)23-10-4-2-3-5-11-23/h6-9,12-13,15,22H,2-5,10-11,14H2,1H3/t15-/m1/s1