N-[[(3S,9R,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-methylthiophene-2-sulfonamide

C32H42ClN3O8S3 — CID 44620264

About N-[[(3S,9R,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-methylthiophene-2-sulfonamide

N-[[(3S,9R,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-methylthiophene-2-sulfonamide (PubChem CID 44620264) has the molecular formula C32H42ClN3O8S3 and a molecular weight of 728.36 g/mol. Its IUPAC name is N-[[(3S,9R,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-methylthiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[[(3S,9R,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-methylthiophene-2-sulfonamide
• PubChem CID: 44620264
• Molecular Formula: C32H42ClN3O8S3
• Molecular Weight: 728.36 g/mol
• Exact Mass: 727.18
• IUPAC Name: N-[[(3S,9R,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-methylthiophene-2-sulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O
• InChI: InChI=1S/C32H42ClN3O8S3/c1-22-19-36(23(2)21-37)32(38)28-18-26(34-46(39,40)27-13-10-25(33)11-14-27)12-15-29(28)44-24(3)8-5-6-16-43-30(22)20-35(4)47(41,42)31-9-7-17-45-31/h7,9-15,17-18,22-24,30,34,37H,5-6,8,16,19-21H2,1-4H3/t22-,23+,24-,30-/m0/s1
• InChIKey: PKDFAVNHBNYLMY-PUMORYBASA-N
• XLogP: 5.32
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.36
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,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-methylthiophene-2-sulfonamide?

The IUPAC name of N-[[(3S,9R,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-methylthiophene-2-sulfonamide (CID 44620264) is N-[[(3S,9R,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-methylthiophene-2-sulfonamide.

What is the SMILES notation for N-[[(3S,9R,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-methylthiophene-2-sulfonamide?

The canonical SMILES for N-[[(3S,9R,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-methylthiophene-2-sulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2C1=O.

What is the InChIKey of N-[[(3S,9R,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-methylthiophene-2-sulfonamide?

The InChIKey is PKDFAVNHBNYLMY-PUMORYBASA-N. The full InChI is InChI=1S/C32H42ClN3O8S3/c1-22-19-36(23(2)21-37)32(38)28-18-26(34-46(39,40)27-13-10-25(33)11-14-27)12-15-29(28)44-24(3)8-5-6-16-43-30(22)20-35(4)47(41,42)31-9-7-17-45-31/h7,9-15,17-18,22-24,30,34,37H,5-6,8,16,19-21H2,1-4H3/t22-,23+,24-,30-/m0/s1.

What are the key properties of N-[[(3S,9R,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-methylthiophene-2-sulfonamide?

N-[[(3S,9R,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-methylthiophene-2-sulfonamide has a molecular weight of 728.36 g/mol, XLogP of 5.32, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9R,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-methylthiophene-2-sulfonamide is sourced from PubChem (CID 44620264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).