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

C36H49N3O9S2 — CID 44619510

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

N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide (PubChem CID 44619510) has the molecular formula C36H49N3O9S2 and a molecular weight of 731.93 g/mol. Its IUPAC name is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide.

Molecular Properties

• Compound Name: N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide
• PubChem CID: 44619510
• Molecular Formula: C36H49N3O9S2
• Molecular Weight: 731.93 g/mol
• Exact Mass: 731.29
• IUPAC Name: N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide
• SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C36H49N3O9S2/c1-25-10-15-32(16-11-25)50(44,45)38(5)23-35-26(2)22-39(27(3)24-40)36(41)33-21-29(12-19-34(33)48-28(4)9-7-8-20-47-35)37-49(42,43)31-17-13-30(46-6)14-18-31/h10-19,21,26-28,35,37,40H,7-9,20,22-24H2,1-6H3/t26-,27+,28+,35-/m1/s1
• InChIKey: SSLPDWPDZJOMMX-JCLAXVLHSA-N
• XLogP: 4.92
• TPSA: 151.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	731.93
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide (CID 44619510) is N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide.

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

The canonical SMILES for N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(C)cc2)OCCCC[C@H](C)O3)cc1.

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

The InChIKey is SSLPDWPDZJOMMX-JCLAXVLHSA-N. The full InChI is InChI=1S/C36H49N3O9S2/c1-25-10-15-32(16-11-25)50(44,45)38(5)23-35-26(2)22-39(27(3)24-40)36(41)33-21-29(12-19-34(33)48-28(4)9-7-8-20-47-35)37-49(42,43)31-17-13-30(46-6)14-18-31/h10-19,21,26-28,35,37,40H,7-9,20,22-24H2,1-6H3/t26-,27+,28+,35-/m1/s1.

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

N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide has a molecular weight of 731.93 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-[(4-methoxyphenyl)sulfonylamino]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,4-dimethylbenzenesulfonamide is sourced from PubChem (CID 44619510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).