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

C34H43ClN4O7S — CID 44504038

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

N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide (PubChem CID 44504038) has the molecular formula C34H43ClN4O7S and a molecular weight of 687.26 g/mol. Its IUPAC name is N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide
• PubChem CID: 44504038
• Molecular Formula: C34H43ClN4O7S
• Molecular Weight: 687.26 g/mol
• Exact Mass: 686.25
• IUPAC Name: N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
• InChI: InChI=1S/C34H43ClN4O7S/c1-23-20-39(24(2)22-40)34(42)30-19-28(37-47(43,44)29-11-8-27(35)9-12-29)10-13-31(30)46-25(3)7-5-6-18-45-32(23)21-38(4)33(41)26-14-16-36-17-15-26/h8-17,19,23-25,32,37,40H,5-7,18,20-22H2,1-4H3/t23-,24+,25+,32+/m0/s1
• InChIKey: FMTOFCWBGMYZON-YGEVIRGBSA-N
• XLogP: 5.10
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.26
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide (CID 44504038) is N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide.

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

The canonical SMILES for N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide is C[C@@H]1CCCCO[C@H](CN(C)C(=O)c2ccncc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1.

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

The InChIKey is FMTOFCWBGMYZON-YGEVIRGBSA-N. The full InChI is InChI=1S/C34H43ClN4O7S/c1-23-20-39(24(2)22-40)34(42)30-19-28(37-47(43,44)29-11-8-27(35)9-12-29)10-13-31(30)46-25(3)7-5-6-18-45-32(23)21-38(4)33(41)26-14-16-36-17-15-26/h8-17,19,23-25,32,37,40H,5-7,18,20-22H2,1-4H3/t23-,24+,25+,32+/m0/s1.

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

N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide has a molecular weight of 687.26 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9S,10S)-16-[(4-chlorophenyl)sulfonylamino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylpyridine-4-carboxamide is sourced from PubChem (CID 44504038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).