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

C33H45N3O8S3 — CID 44619188

About N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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 44619188) has the molecular formula C33H45N3O8S3 and a molecular weight of 707.94 g/mol. Its IUPAC name is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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: 44619188
• Molecular Formula: C33H45N3O8S3
• Molecular Weight: 707.94 g/mol
• Exact Mass: 707.24
• IUPAC Name: N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylthiophene-2-sulfonamide
• SMILES: Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)O3)cc1
• InChI: InChI=1S/C33H45N3O8S3/c1-23-11-14-28(15-12-23)46(39,40)34-27-13-16-30-29(19-27)33(38)36(25(3)22-37)20-24(2)31(43-17-7-6-9-26(4)44-30)21-35(5)47(41,42)32-10-8-18-45-32/h8,10-16,18-19,24-26,31,34,37H,6-7,9,17,20-22H2,1-5H3/t24-,25+,26+,31+/m1/s1
• InChIKey: GWNYCBOFPRGHHP-OLHJXYGRSA-N
• XLogP: 4.97
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.94
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylthiophene-2-sulfonamide (CID 44619188) is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylthiophene-2-sulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@@H](C)CO)C[C@@H](C)[C@H](CN(C)S(=O)(=O)c2cccs2)OCCCC[C@H](C)O3)cc1.

What is the InChIKey of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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 GWNYCBOFPRGHHP-OLHJXYGRSA-N. The full InChI is InChI=1S/C33H45N3O8S3/c1-23-11-14-28(15-12-23)46(39,40)34-27-13-16-30-29(19-27)33(38)36(25(3)22-37)20-24(2)31(43-17-7-6-9-26(4)44-30)21-35(5)47(41,42)32-10-8-18-45-32/h8,10-16,18-19,24-26,31,34,37H,6-7,9,17,20-22H2,1-5H3/t24-,25+,26+,31+/m1/s1.

What are the key properties of N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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 707.94 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-16-[(4-methylphenyl)sulfonylamino]-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 44619188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).