methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate

C16H16ClNO4S — CID 3330873

IUPACmethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c1-22-16(19)15(11-12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyPNHMUFAURHIVMW-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.40
Rot. Bonds6

About methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate

methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 3330873) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID3330873
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Namemethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c1-22-16(19)15(11-12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3
InChIKeyPNHMUFAURHIVMW-UHFFFAOYSA-N
XLogP2.40
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Daltroban
CID 54343
3-[3-Benzyl-5-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 44305299
3-[3-[2-[(4-Chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 10546960
Cyanomethyl N-(4-methylbenzene-1-sulfonyl)phenylalaninate
CID 47312
(2R)-2-{[4-(4-chlorophenyl)benzene]sulfonamido}-3-phenylpropanoic acid
CID 25263183
methyl (2S)-2-[(4-methylbenzene)sulfonamido]-3-phenylpropanoate
CID 728666
1-{[(4-Chlorophenyl)sulfonyl]amino}cyclohexanecarboxylic acid
CID 875007
2-{[(4-Chlorophenyl)sulfonyl]amino}-3-phenylpropanoic acid
CID 2765042
3-(4-Chlorophenyl)-2-{[(4-methylphenyl)sulfonyl]amino}propanoic acid
CID 2766962
((4'-Chloro-[1,1'-biphenyl]-4-yl)sulfonyl)phenylalanine
CID 44323170
(S)-2-(4-chlorophenylsulfonamido)-2-phenylacetic acid
CID 737241
3-(4-Chlorophenyl)-2-{[(4-chlorophenyl)sulfonyl]amino}propanoic acid
CID 2766948

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate (CID 3330873) is methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is PNHMUFAURHIVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-22-16(19)15(11-12-5-3-2-4-6-12)18-23(20,21)14-9-7-13(17)8-10-14/h2-10,15,18H,11H2,1H3.
What are the key properties of methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate?
methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 353.83 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 3330873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).