N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

C28H35FN4O8S2 — CID 44504752

About N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide

N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (PubChem CID 44504752) has the molecular formula C28H35FN4O8S2 and a molecular weight of 638.74 g/mol. Its IUPAC name is N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• PubChem CID: 44504752
• Molecular Formula: C28H35FN4O8S2
• Molecular Weight: 638.74 g/mol
• Exact Mass: 638.19
• IUPAC Name: N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
• SMILES: Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C
• InChI: InChI=1S/C28H35FN4O8S2/c1-17-14-33(18(2)16-34)27(35)13-21-12-23(31-42(36,37)24-9-6-22(29)7-10-24)8-11-25(21)40-26(17)15-32(5)43(38,39)28-19(3)30-41-20(28)4/h6-12,17-18,26,31,34H,13-16H2,1-5H3/t17-,18+,26-/m0/s1
• InChIKey: ZETKVHVIZMBRDV-DFXHWTJYSA-N
• XLogP: 2.70
• TPSA: 159.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.74
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The IUPAC name of N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide (CID 44504752) is N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide.

What is the SMILES notation for N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The canonical SMILES for N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is Cc1noc(C)c1S(=O)(=O)N(C)C[C@@H]1Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC(=O)N([C@H](C)CO)C[C@@H]1C.

What is the InChIKey of N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

The InChIKey is ZETKVHVIZMBRDV-DFXHWTJYSA-N. The full InChI is InChI=1S/C28H35FN4O8S2/c1-17-14-33(18(2)16-34)27(35)13-21-12-23(31-42(36,37)24-9-6-22(29)7-10-24)8-11-25(21)40-26(17)15-32(5)43(38,39)28-19(3)30-41-20(28)4/h6-12,17-18,26,31,34H,13-16H2,1-5H3/t17-,18+,26-/m0/s1.

What are the key properties of N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide?

N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide has a molecular weight of 638.74 g/mol, XLogP of 2.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide is sourced from PubChem (CID 44504752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).