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

C29H34ClN3O7S2 — CID 44620621

IUPACN-[(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O
InChIInChI=1S/C29H34ClN3O7S2/c1-20-17-33(21(2)19-34)29(35)16-22-15-24(31-41(36,37)25-12-9-23(30)10-13-25)11-14-27(22)40-28(20)18-32(3)42(38,39)26-7-5-4-6-8-26/h4-15,20-21,28,31,34H,16-19H2,1-3H3/t20-,21+,28+/m0/s1
InChIKeyMDGMFXLCBAANNC-BALWLHIASA-N
MW636.19 g/mol
LogP3.61
Rot. Bonds9

About 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

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 (PubChem CID 44620621) has the molecular formula C29H34ClN3O7S2 and a molecular weight of 636.19 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID44620621
Molecular FormulaC29H34ClN3O7S2
Molecular Weight636.19 g/mol
Exact Mass635.15
IUPAC NameN-[(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
SMILESC[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O
InChIInChI=1S/C29H34ClN3O7S2/c1-20-17-33(21(2)19-34)29(35)16-22-15-24(31-41(36,37)25-12-9-23(30)10-13-25)11-14-27(22)40-28(20)18-32(3)42(38,39)26-7-5-4-6-8-26/h4-15,20-21,28,31,34H,16-19H2,1-3H3/t20-,21+,28+/m0/s1
InChIKeyMDGMFXLCBAANNC-BALWLHIASA-N
XLogP3.61
TPSA133.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.19
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44504104
N-[(2R,3R)-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-methoxybenzenesulfonamide
CID 44501681
N-[[(2R,3R)-9-(benzenesulfonamido)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 44501502
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)-9-[(4-chlorophenyl)sulfonylamino]-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-2-yl]methyl]-N-methylthiophene-2-sulfonamide
CID 44501707
N-[(2R,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]-1-methylimidazole-4-sulfonamide
CID 44501350
N-[(2R,3R)-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]-1-methylimidazole-4-sulfonamide
CID 44504447
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-[[(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
1-[(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]-3-phenylurea
CID 44617205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccccc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O.
What is the InChIKey of 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?
The InChIKey is MDGMFXLCBAANNC-BALWLHIASA-N. The full InChI is InChI=1S/C29H34ClN3O7S2/c1-20-17-33(21(2)19-34)29(35)16-22-15-24(31-41(36,37)25-12-9-23(30)10-13-25)11-14-27(22)40-28(20)18-32(3)42(38,39)26-7-5-4-6-8-26/h4-15,20-21,28,31,34H,16-19H2,1-3H3/t20-,21+,28+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 636.19 g/mol, XLogP of 3.61, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 44620621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).