N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide

C33H51N3O6S2 — CID 54615595

About N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide

N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide (PubChem CID 54615595) has the molecular formula C33H51N3O6S2 and a molecular weight of 649.92 g/mol. Its IUPAC name is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide.

Molecular Properties

• Compound Name: N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide
• PubChem CID: 54615595
• Molecular Formula: C33H51N3O6S2
• Molecular Weight: 649.92 g/mol
• Exact Mass: 649.32
• IUPAC Name: N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide
• SMILES: C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1
• InChI: InChI=1S/C33H51N3O6S2/c1-24-20-36(25(2)23-37)33(38)29-19-28(34-44(39,40)32-14-10-18-43-32)15-16-30(29)42-26(3)11-8-9-17-41-31(24)22-35(4)21-27-12-6-5-7-13-27/h10,14-16,18-19,24-27,31,34,37H,5-9,11-13,17,20-23H2,1-4H3/t24-,25-,26+,31+/m0/s1
• InChIKey: DOZQSLAGUPOFBJ-PZTYDPALSA-N
• XLogP: 5.86
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.92
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide?

The IUPAC name of N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide (CID 54615595) is N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide.

What is the SMILES notation for N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide?

The canonical SMILES for N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide is C[C@@H]1CCCCO[C@H](CN(C)CC2CCCCC2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3cccs3)ccc2O1.

What is the InChIKey of N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide?

The InChIKey is DOZQSLAGUPOFBJ-PZTYDPALSA-N. The full InChI is InChI=1S/C33H51N3O6S2/c1-24-20-36(25(2)23-37)33(38)29-19-28(34-44(39,40)32-14-10-18-43-32)15-16-30(29)42-26(3)11-8-9-17-41-31(24)22-35(4)21-27-12-6-5-7-13-27/h10,14-16,18-19,24-27,31,34,37H,5-9,11-13,17,20-23H2,1-4H3/t24-,25-,26+,31+/m0/s1.

What are the key properties of N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide?

N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide has a molecular weight of 649.92 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9S,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 54615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).