N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide

C29H33ClFN3O7S2 — CID 44502514

IUPACN-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClFN3O7S2/c1-19-16-34(20(2)18-35)29(36)15-21-14-24(32-42(37,38)25-11-6-23(31)7-12-25)8-13-27(21)41-28(19)17-33(3)43(39,40)26-9-4-22(30)5-10-26/h4-14,19-20,28,32,35H,15-18H2,1-3H3/t19-,20+,28-/m1/s1
InChIKeyOLDDBPLKAGAVAW-NKQBKRSGSA-N
MW654.18 g/mol
LogP3.75
Rot. Bonds9

About N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide

N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide (PubChem CID 44502514) has the molecular formula C29H33ClFN3O7S2 and a molecular weight of 654.18 g/mol. Its IUPAC name is N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
PubChem CID44502514
Molecular FormulaC29H33ClFN3O7S2
Molecular Weight654.18 g/mol
Exact Mass653.14
IUPAC NameN-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
SMILESC[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C29H33ClFN3O7S2/c1-19-16-34(20(2)18-35)29(36)15-21-14-24(32-42(37,38)25-11-6-23(31)7-12-25)8-13-27(21)41-28(19)17-33(3)43(39,40)26-9-4-22(30)5-10-26/h4-14,19-20,28,32,35H,15-18H2,1-3H3/t19-,20+,28-/m1/s1
InChIKeyOLDDBPLKAGAVAW-NKQBKRSGSA-N
XLogP3.75
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.18
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide with MolForge

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Related Compounds

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,4-dimethylbenzenesulfonamide
CID 44500268
N-[[(2R,3S)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N,4-dimethylbenzenesulfonamide
CID 44504138
N-[(2S,3S)-2-[[benzenesulfonyl(methyl)amino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-chlorobenzenesulfonamide
CID 44620621
N-[[(2R,3R)-9-[(4-fluorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 54614479
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-methoxybenzenesulfonamide
CID 44617207
N-[(2S,3S)-2-[(dimethylamino)methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide
CID 54613798
4-chloro-N-[(2R,3S)-2-[(dimethylamino)methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]benzenesulfonamide
CID 44500318
N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]thiophene-2-sulfonamide
CID 54614439
N-[[(2S,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 44619222
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
N-[[(2S,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-methylthiophene-2-sulfonamide
CID 54614557
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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
The IUPAC name of N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide (CID 44502514) is N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
The canonical SMILES for N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide is C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NS(=O)(=O)c3ccc(F)cc3)ccc2O[C@@H]1CN(C)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
The InChIKey is OLDDBPLKAGAVAW-NKQBKRSGSA-N. The full InChI is InChI=1S/C29H33ClFN3O7S2/c1-19-16-34(20(2)18-35)29(36)15-21-14-24(32-42(37,38)25-11-6-23(31)7-12-25)8-13-27(21)41-28(19)17-33(3)43(39,40)26-9-4-22(30)5-10-26/h4-14,19-20,28,32,35H,15-18H2,1-3H3/t19-,20+,28-/m1/s1.
What are the key properties of N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide?
N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide has a molecular weight of 654.18 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-4-fluorobenzenesulfonamide is sourced from PubChem (CID 44502514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).