4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide

C31H35ClF3N3O5S — CID 44501379

About 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide

4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide (PubChem CID 44501379) has the molecular formula C31H35ClF3N3O5S and a molecular weight of 654.15 g/mol. Its IUPAC name is 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
• PubChem CID: 44501379
• Molecular Formula: C31H35ClF3N3O5S
• Molecular Weight: 654.15 g/mol
• Exact Mass: 653.19
• IUPAC Name: 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
• SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C31H35ClF3N3O5S/c1-20-16-38(21(2)19-39)30(40)15-23-14-26(36-44(41,42)27-11-8-25(32)9-12-27)10-13-28(23)43-29(20)18-37(3)17-22-4-6-24(7-5-22)31(33,34)35/h4-14,20-21,29,36,39H,15-19H2,1-3H3/t20-,21+,29-/m1/s1
• InChIKey: NNHYDAJISGOSNF-HNMNOHOESA-N
• XLogP: 5.44
• TPSA: 99.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.15
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide?

The IUPAC name of 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide (CID 44501379) is 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide.

What is the SMILES notation for 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide?

The canonical SMILES for 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H]1CN(C)Cc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide?

The InChIKey is NNHYDAJISGOSNF-HNMNOHOESA-N. The full InChI is InChI=1S/C31H35ClF3N3O5S/c1-20-16-38(21(2)19-39)30(40)15-23-14-26(36-44(41,42)27-11-8-25(32)9-12-27)10-13-28(23)43-29(20)18-37(3)17-22-4-6-24(7-5-22)31(33,34)35/h4-14,20-21,29,36,39H,15-19H2,1-3H3/t20-,21+,29-/m1/s1.

What are the key properties of 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide?

4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide has a molecular weight of 654.15 g/mol, XLogP of 5.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-[(2S,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide is sourced from PubChem (CID 44501379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).