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,1-dimethylimidazole-4-sulfonamide

C27H34FN5O7S2 — CID 44503437

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,1-dimethylimidazole-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,1-dimethylimidazole-4-sulfonamide (PubChem CID 44503437) has the molecular formula C27H34FN5O7S2 and a molecular weight of 623.73 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,1-dimethylimidazole-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,1-dimethylimidazole-4-sulfonamide
• PubChem CID: 44503437
• Molecular Formula: C27H34FN5O7S2
• Molecular Weight: 623.73 g/mol
• Exact Mass: 623.19
• 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,1-dimethylimidazole-4-sulfonamide
• SMILES: C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O
• InChI: InChI=1S/C27H34FN5O7S2/c1-18-13-33(19(2)16-34)27(35)12-20-11-22(30-41(36,37)23-8-5-21(28)6-9-23)7-10-24(20)40-25(18)14-32(4)42(38,39)26-15-31(3)17-29-26/h5-11,15,17-19,25,30,34H,12-14,16H2,1-4H3/t18-,19+,25-/m0/s1
• InChIKey: WEFCFQVDWCIXBX-CEYNDMKZSA-N
• XLogP: 1.83
• TPSA: 151.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.73
LogP ≤ 5	1.83
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,1-dimethylimidazole-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,1-dimethylimidazole-4-sulfonamide (CID 44503437) 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,1-dimethylimidazole-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,1-dimethylimidazole-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,1-dimethylimidazole-4-sulfonamide is C[C@H](CO)N1C[C@H](C)[C@H](CN(C)S(=O)(=O)c2cn(C)cn2)Oc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2CC1=O.

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,1-dimethylimidazole-4-sulfonamide?

The InChIKey is WEFCFQVDWCIXBX-CEYNDMKZSA-N. The full InChI is InChI=1S/C27H34FN5O7S2/c1-18-13-33(19(2)16-34)27(35)12-20-11-22(30-41(36,37)23-8-5-21(28)6-9-23)7-10-24(20)40-25(18)14-32(4)42(38,39)26-15-31(3)17-29-26/h5-11,15,17-19,25,30,34H,12-14,16H2,1-4H3/t18-,19+,25-/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,1-dimethylimidazole-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,1-dimethylimidazole-4-sulfonamide has a molecular weight of 623.73 g/mol, XLogP of 1.83, 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,1-dimethylimidazole-4-sulfonamide is sourced from PubChem (CID 44503437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).