(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide

C23H22Cl2N2O4S — CID 28538957

IUPAC(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4S/c1-31-22-12-11-18(14-20(22)25)32(29,30)27-21(13-16-7-3-2-4-8-16)23(28)26-15-17-9-5-6-10-19(17)24/h2-12,14,21,27H,13,15H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyJDDXWIJDIZNVKW-NRFANRHFSA-N
MW493.41 g/mol
LogP4.21
Rot. Bonds9

About (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide (PubChem CID 28538957) has the molecular formula C23H22Cl2N2O4S and a molecular weight of 493.41 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
PubChem CID28538957
Molecular FormulaC23H22Cl2N2O4S
Molecular Weight493.41 g/mol
Exact Mass492.07
IUPAC Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1Cl
InChIInChI=1S/C23H22Cl2N2O4S/c1-31-22-12-11-18(14-20(22)25)32(29,30)27-21(13-16-7-3-2-4-8-16)23(28)26-15-17-9-5-6-10-19(17)24/h2-12,14,21,27H,13,15H2,1H3,(H,26,28)/t21-/m0/s1
InChIKeyJDDXWIJDIZNVKW-NRFANRHFSA-N
XLogP4.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.41
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 43870745
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2,4-dichlorophenyl)methyl]-3-phenylpropanamide
CID 94860896
2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide
CID 43891065
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 43874789
(2R)-2-[(3-chloro-4-ethoxyphenyl)sulfonylamino]-N-[(2-methoxyphenyl)methyl]-3-phenylpropanamide
CID 30166393
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(4-fluorophenyl)methyl]-3-phenylpropanamide
CID 43871015
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-(pyridin-2-ylmethyl)propanamide
CID 43870904
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-propan-2-ylpropanamide
CID 43870877
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoic acid
CID 30143159
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]propanamide
CID 94861777
(2S)-N-tert-butyl-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538888
(2R)-N-benzyl-2-[(3,4-dimethoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 28538141

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide (CID 28538957) is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)NCc2ccccc2Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide?
The InChIKey is JDDXWIJDIZNVKW-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22Cl2N2O4S/c1-31-22-12-11-18(14-20(22)25)32(29,30)27-21(13-16-7-3-2-4-8-16)23(28)26-15-17-9-5-6-10-19(17)24/h2-12,14,21,27H,13,15H2,1H3,(H,26,28)/t21-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide?
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide has a molecular weight of 493.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2-chlorophenyl)methyl]-3-phenylpropanamide is sourced from PubChem (CID 28538957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).