N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide

C32H44FN5O8S2 — CID 44617638

About N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide

N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide (PubChem CID 44617638) has the molecular formula C32H44FN5O8S2 and a molecular weight of 709.86 g/mol. Its IUPAC name is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide
• PubChem CID: 44617638
• Molecular Formula: C32H44FN5O8S2
• Molecular Weight: 709.86 g/mol
• Exact Mass: 709.26
• IUPAC Name: N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O
• InChI: InChI=1S/C32H44FN5O8S2/c1-22-17-38(23(2)20-39)32(40)28-16-26(35-47(41,42)31-19-36(4)21-34-31)11-14-29(28)46-24(3)8-6-7-15-45-30(22)18-37(5)48(43,44)27-12-9-25(33)10-13-27/h9-14,16,19,21-24,30,35,39H,6-8,15,17-18,20H2,1-5H3/t22-,23+,24-,30-/m0/s1
• InChIKey: RTHYFSWASVTFQP-PUMORYBASA-N
• XLogP: 3.48
• TPSA: 160.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	709.86
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

The IUPAC name of N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide (CID 44617638) is N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide.

What is the SMILES notation for N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

The canonical SMILES for N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3cn(C)cn3)cc2C1=O.

What is the InChIKey of N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

The InChIKey is RTHYFSWASVTFQP-PUMORYBASA-N. The full InChI is InChI=1S/C32H44FN5O8S2/c1-22-17-38(23(2)20-39)32(40)28-16-26(35-47(41,42)31-19-36(4)21-34-31)11-14-29(28)46-24(3)8-6-7-15-45-30(22)18-37(5)48(43,44)27-12-9-25(33)10-13-27/h9-14,16,19,21-24,30,35,39H,6-8,15,17-18,20H2,1-5H3/t22-,23+,24-,30-/m0/s1.

What are the key properties of N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide?

N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide has a molecular weight of 709.86 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,9R,10S)-9-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 44617638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).