(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide

C22H19Cl3N2O4S — CID 28539179

IUPAC(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C22H19Cl3N2O4S/c1-31-21-10-8-16(13-18(21)25)32(29,30)27-20(11-14-5-3-2-4-6-14)22(28)26-19-9-7-15(23)12-17(19)24/h2-10,12-13,20,27H,11H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyVSXOOUSMUYNGPH-FQEVSTJZSA-N
MW513.83 g/mol
LogP5.18
Rot. Bonds8

About (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide (PubChem CID 28539179) has the molecular formula C22H19Cl3N2O4S and a molecular weight of 513.83 g/mol. Its IUPAC name is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
PubChem CID28539179
Molecular FormulaC22H19Cl3N2O4S
Molecular Weight513.83 g/mol
Exact Mass512.01
IUPAC Name(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl
InChIInChI=1S/C22H19Cl3N2O4S/c1-31-21-10-8-16(13-18(21)25)32(29,30)27-20(11-14-5-3-2-4-6-14)22(28)26-19-9-7-15(23)12-17(19)24/h2-10,12-13,20,27H,11H2,1H3,(H,26,28)/t20-/m0/s1
InChIKeyVSXOOUSMUYNGPH-FQEVSTJZSA-N
XLogP5.18
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.83
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenyl-N-(2,3,4-trifluorophenyl)propanamide
CID 28539595
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[4-chloro-2-(trifluoromethyl)phenyl]-3-phenylpropanamide
CID 94860925
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 43870985
(2R)-N-(4-chloro-2,5-dimethoxyphenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860936
2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,5-difluorophenyl)-3-phenylpropanamide
CID 43871018
(2R)-N-(4-chloro-2-methylphenyl)-2-[(4-methoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 28541793
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(3-chlorophenyl)-3-phenylpropanamide
CID 28539138
(2S)-N-(4-bromo-2-fluorophenyl)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanamide
CID 94860907
(2S)-N-(2,4-dichlorophenyl)-2-[(4-ethoxy-3-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 30165399
methyl 2-[[(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]benzoate
CID 28539327
N-(2,4-dichlorophenyl)-2-[(2-methoxy-5-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 43871086
(2R)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-[(2,4-dichlorophenyl)methyl]-3-phenylpropanamide
CID 94860896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide (CID 28539179) is (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide is COc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(Cl)cc2Cl)cc1Cl.
What is the InChIKey of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide?
The InChIKey is VSXOOUSMUYNGPH-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H19Cl3N2O4S/c1-31-21-10-8-16(13-18(21)25)32(29,30)27-20(11-14-5-3-2-4-6-14)22(28)26-19-9-7-15(23)12-17(19)24/h2-10,12-13,20,27H,11H2,1H3,(H,26,28)/t20-/m0/s1.
What are the key properties of (2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide?
(2S)-2-[(3-chloro-4-methoxyphenyl)sulfonylamino]-N-(2,4-dichlorophenyl)-3-phenylpropanamide has a molecular weight of 513.83 g/mol, XLogP of 5.18, 8 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-(2,4-dichlorophenyl)-3-phenylpropanamide is sourced from PubChem (CID 28539179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).