N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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

C32H43N3O8S3 — CID 44618442

About N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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 44618442) has the molecular formula C32H43N3O8S3 and a molecular weight of 693.91 g/mol. Its IUPAC name is N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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: 44618442
• Molecular Formula: C32H43N3O8S3
• Molecular Weight: 693.91 g/mol
• Exact Mass: 693.22
• IUPAC Name: N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1
• InChI: InChI=1S/C32H43N3O8S3/c1-23-20-35(24(2)22-36)32(37)28-19-26(33-45(38,39)27-12-6-5-7-13-27)15-16-29(28)43-25(3)11-8-9-17-42-30(23)21-34(4)46(40,41)31-14-10-18-44-31/h5-7,10,12-16,18-19,23-25,30,33,36H,8-9,11,17,20-22H2,1-4H3/t23-,24+,25-,30+/m1/s1
• InChIKey: QBWXDJXPSWUHMW-ZXPXOXBPSA-N
• XLogP: 4.67
• TPSA: 142.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.91
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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 44618442) is N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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]1CCCCO[C@@H](CN(C)S(=O)(=O)c2cccs2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccccc3)ccc2O1.

What is the InChIKey of N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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 QBWXDJXPSWUHMW-ZXPXOXBPSA-N. The full InChI is InChI=1S/C32H43N3O8S3/c1-23-20-35(24(2)22-36)32(37)28-19-26(33-45(38,39)27-12-6-5-7-13-27)15-16-29(28)43-25(3)11-8-9-17-42-30(23)21-34(4)46(40,41)31-14-10-18-44-31/h5-7,10,12-16,18-19,23-25,30,33,36H,8-9,11,17,20-22H2,1-4H3/t23-,24+,25-,30+/m1/s1.

What are the key properties of N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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 693.91 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3R,9R,10R)-16-(benzenesulfonamido)-12-[(2S)-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 44618442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).