N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C33H45FN4O9S2 — CID 44618379

About N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 44618379) has the molecular formula C33H45FN4O9S2 and a molecular weight of 724.87 g/mol. Its IUPAC name is N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 44618379
• Molecular Formula: C33H45FN4O9S2
• Molecular Weight: 724.87 g/mol
• Exact Mass: 724.26
• IUPAC Name: N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C33H45FN4O9S2/c1-21-18-38(22(2)20-39)33(40)29-17-27(36-48(41,42)28-13-10-26(34)11-14-28)12-15-30(29)46-23(3)9-7-8-16-45-31(21)19-37(6)49(43,44)32-24(4)35-47-25(32)5/h10-15,17,21-23,31,36,39H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,31-/m0/s1
• InChIKey: QYJCFTSQIFJDIC-XYSYJMIKSA-N
• XLogP: 4.35
• TPSA: 168.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	724.87
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 44618379) is N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1OCCCC[C@H](C)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2C(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is QYJCFTSQIFJDIC-XYSYJMIKSA-N. The full InChI is InChI=1S/C33H45FN4O9S2/c1-21-18-38(22(2)20-39)33(40)29-17-27(36-48(41,42)28-13-10-26(34)11-14-28)12-15-30(29)46-23(3)9-7-8-16-45-31(21)19-37(6)49(43,44)32-24(4)35-47-25(32)5/h10-15,17,21-23,31,36,39H,7-9,16,18-20H2,1-6H3/t21-,22+,23-,31-/m0/s1.

What are the key properties of N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

N-[[(3S,9R,10S)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 724.87 g/mol, XLogP of 4.35, 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)-16-[(4-fluorophenyl)sulfonylamino]-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-9-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 44618379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).