N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide

C35H46FN3O6S — CID 44618369

About N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide

N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide (PubChem CID 44618369) has the molecular formula C35H46FN3O6S and a molecular weight of 655.83 g/mol. Its IUPAC name is N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide.

Molecular Properties

• Compound Name: N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide
• PubChem CID: 44618369
• Molecular Formula: C35H46FN3O6S
• Molecular Weight: 655.83 g/mol
• Exact Mass: 655.31
• IUPAC Name: N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide
• SMILES: C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1
• InChI: InChI=1S/C35H46FN3O6S/c1-25-21-39(26(2)24-40)35(41)32-20-30(37-46(42,43)31-16-13-29(36)14-17-31)15-18-33(32)45-27(3)10-8-9-19-44-34(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,37,40H,8-10,19,21-24H2,1-4H3/t25-,26-,27+,34-/m0/s1
• InChIKey: AOVZEKKCHSEONH-ZUDLYUOYSA-N
• XLogP: 5.55
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.83
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide?

The IUPAC name of N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide (CID 44618369) is N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide.

What is the SMILES notation for N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide?

The canonical SMILES for N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide is C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O1.

What is the InChIKey of N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide?

The InChIKey is AOVZEKKCHSEONH-ZUDLYUOYSA-N. The full InChI is InChI=1S/C35H46FN3O6S/c1-25-21-39(26(2)24-40)35(41)32-20-30(37-46(42,43)31-16-13-29(36)14-17-31)15-18-33(32)45-27(3)10-8-9-19-44-34(25)23-38(4)22-28-11-6-5-7-12-28/h5-7,11-18,20,25-27,34,37,40H,8-10,19,21-24H2,1-4H3/t25-,26-,27+,34-/m0/s1.

What are the key properties of N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide?

N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide has a molecular weight of 655.83 g/mol, XLogP of 5.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,9R,10S)-9-[[benzyl(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]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44618369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).