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

C33H47N5O9S2 — CID 54615114

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

N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 54615114) has the molecular formula C33H47N5O9S2 and a molecular weight of 721.90 g/mol. Its IUPAC name is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 54615114
• Molecular Formula: C33H47N5O9S2
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.28
• IUPAC Name: N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide
• SMILES: COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1
• InChI: InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25+,31+/m0/s1
• InChIKey: SFUGSXPFEQWGAS-CNFUJFEGSA-N
• XLogP: 3.35
• TPSA: 169.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.90
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide (CID 54615114) is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide.

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

The canonical SMILES for N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide is COc1ccc(S(=O)(=O)N(C)C[C@H]2OCCCC[C@@H](C)Oc3ccc(NS(=O)(=O)c4cn(C)cn4)cc3C(=O)N([C@@H](C)CO)C[C@@H]2C)cc1.

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

The InChIKey is SFUGSXPFEQWGAS-CNFUJFEGSA-N. The full InChI is InChI=1S/C33H47N5O9S2/c1-23-18-38(24(2)21-39)33(40)29-17-26(35-48(41,42)32-20-36(4)22-34-32)10-15-30(29)47-25(3)9-7-8-16-46-31(23)19-37(5)49(43,44)28-13-11-27(45-6)12-14-28/h10-15,17,20,22-25,31,35,39H,7-9,16,18-19,21H2,1-6H3/t23-,24-,25+,31+/m0/s1.

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

N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 721.90 g/mol, XLogP of 3.35, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54615114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).