N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide

C34H44ClN3O8S2 — CID 44620020

About N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide

N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide (PubChem CID 44620020) has the molecular formula C34H44ClN3O8S2 and a molecular weight of 722.33 g/mol. Its IUPAC name is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide
• PubChem CID: 44620020
• Molecular Formula: C34H44ClN3O8S2
• Molecular Weight: 722.33 g/mol
• Exact Mass: 721.23
• IUPAC Name: N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C34H44ClN3O8S2/c1-24-21-38(25(2)23-39)34(40)31-20-28(36-47(41,42)29-16-13-27(35)14-17-29)15-18-32(31)46-26(3)10-8-9-19-45-33(24)22-37(4)48(43,44)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,36,39H,8-10,19,21-23H2,1-4H3/t24-,25+,26+,33-/m1/s1
• InChIKey: AFIPPTVZZVNDIJ-PHAQOQMTSA-N
• XLogP: 5.26
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.33
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide?

The IUPAC name of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide (CID 44620020) is N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide.

What is the SMILES notation for N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide?

The canonical SMILES for N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)S(=O)(=O)c1ccccc1.

What is the InChIKey of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide?

The InChIKey is AFIPPTVZZVNDIJ-PHAQOQMTSA-N. The full InChI is InChI=1S/C34H44ClN3O8S2/c1-24-21-38(25(2)23-39)34(40)31-20-28(36-47(41,42)29-16-13-27(35)14-17-29)15-18-32(31)46-26(3)10-8-9-19-45-33(24)22-37(4)48(43,44)30-11-6-5-7-12-30/h5-7,11-18,20,24-26,33,36,39H,8-10,19,21-23H2,1-4H3/t24-,25+,26+,33-/m1/s1.

What are the key properties of N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide?

N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide has a molecular weight of 722.33 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9S,10R)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-chlorobenzenesulfonamide is sourced from PubChem (CID 44620020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).