methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate

C17H17ClN2O5S — CID 71516349

IUPACmethyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(17(22)25-2)19-16(21)12-3-7-14(8-4-12)20-26(23,24)15-9-5-13(18)6-10-15/h3-11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyIWVIJFOSCKRDKM-NSHDSACASA-N
MW396.85 g/mol
LogP2.43
Rot. Bonds6

About methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate

methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate (PubChem CID 71516349) has the molecular formula C17H17ClN2O5S and a molecular weight of 396.85 g/mol. Its IUPAC name is methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
PubChem CID71516349
Molecular FormulaC17H17ClN2O5S
Molecular Weight396.85 g/mol
Exact Mass396.05
IUPAC Namemethyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H17ClN2O5S/c1-11(17(22)25-2)19-16(21)12-3-7-14(8-4-12)20-26(23,24)15-9-5-13(18)6-10-15/h3-11,20H,1-2H3,(H,19,21)/t11-/m0/s1
InChIKeyIWVIJFOSCKRDKM-NSHDSACASA-N
XLogP2.43
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.85
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)sulfamoyl]-N-[1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 46819760
4-[(4-chlorophenyl)sulfamoyl]benzamide
CID 27187051
propyl (2S)-2-[[4-[(4-methylphenyl)sulfonylamino]benzoyl]amino]propanoate
CID 71516347
N-(4-chlorophenyl)-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 7720348
4-[(4-chlorophenyl)sulfonylamino]-N-(4-methylphenyl)benzamide
CID 7553542
4-[(4-chlorophenyl)sulfamoyl]-N-(4-methylphenyl)benzamide
CID 9411666
4-[(4-chlorophenyl)sulfamoyl]benzoate
CID 7062536
4-chloro-N-propan-2-ylbenzamide
CID 24045
N-[1-(4-methoxyphenyl)ethyl]-4-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 132672025
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 4924513
4-chloro-N-[4-(propan-2-ylamino)phenyl]benzenesulfonamide
CID 112979886
4-[(4-chlorophenyl)sulfamoyl]-N,N-dimethylbenzamide
CID 7971137

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate (CID 71516349) is methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)c1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate?
The InChIKey is IWVIJFOSCKRDKM-NSHDSACASA-N. The full InChI is InChI=1S/C17H17ClN2O5S/c1-11(17(22)25-2)19-16(21)12-3-7-14(8-4-12)20-26(23,24)15-9-5-13(18)6-10-15/h3-11,20H,1-2H3,(H,19,21)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate?
methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate has a molecular weight of 396.85 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[4-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]propanoate is sourced from PubChem (CID 71516349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).