(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide

C20H23ClN4O5S — CID 38631592

IUPAC(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN4O5S/c1-13(24-31(29,30)16-10-8-15(9-11-16)22-14(2)26)20(28)25(3)12-19(27)23-18-7-5-4-6-17(18)21/h4-11,13,24H,12H2,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyPSYHZJGJCPUHGY-ZDUSSCGKSA-N
MW466.95 g/mol
LogP2.06
Rot. Bonds8

About (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide

(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide (PubChem CID 38631592) has the molecular formula C20H23ClN4O5S and a molecular weight of 466.95 g/mol. Its IUPAC name is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide
PubChem CID38631592
Molecular FormulaC20H23ClN4O5S
Molecular Weight466.95 g/mol
Exact Mass466.11
IUPAC Name(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1
InChIInChI=1S/C20H23ClN4O5S/c1-13(24-31(29,30)16-10-8-15(9-11-16)22-14(2)26)20(28)25(3)12-19(27)23-18-7-5-4-6-17(18)21/h4-11,13,24H,12H2,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1
InChIKeyPSYHZJGJCPUHGY-ZDUSSCGKSA-N
XLogP2.06
TPSA124.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.95
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-acetamidophenyl)sulfanylacetyl]-methylamino]-N-(2-chlorophenyl)acetamide
CID 2482106
(2S)-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-2-[(2-fluorophenyl)sulfonylamino]-N-methylpropanamide
CID 24544880
3-(4-acetamidophenyl)sulfonyl-N-(2-chlorophenyl)propanamide
CID 110420476
2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-N-(4-sulfamoylphenyl)acetamide
CID 2526439
2-[2-[(4-acetamidophenyl)sulfonylamino]propanoyl-methylamino]propanoic acid
CID 119208731
[2-(2-chloroanilino)-2-oxoethyl] (2S)-2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 8936166
N-[2-(2-chloroanilino)-2-oxoethyl]-N,2,2-trimethylpropanamide
CID 31971689
(2S)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanamide
CID 2100165
N-(4-butan-2-ylphenyl)-2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]acetamide
CID 42913792
N-(2-chlorophenyl)-3-[4-(propan-2-ylsulfamoyl)phenyl]propanamide
CID 3661392
N-(4-acetamidophenyl)-2-(benzenesulfonamido)propanamide
CID 4240198
(E)-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methyl-3-[4-(methylsulfamoyl)phenyl]prop-2-enamide
CID 31970765

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide?
The IUPAC name of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide (CID 38631592) is (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide.
What is the SMILES notation for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide?
The canonical SMILES for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide is CC(=O)Nc1ccc(S(=O)(=O)N[C@@H](C)C(=O)N(C)CC(=O)Nc2ccccc2Cl)cc1.
What is the InChIKey of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide?
The InChIKey is PSYHZJGJCPUHGY-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23ClN4O5S/c1-13(24-31(29,30)16-10-8-15(9-11-16)22-14(2)26)20(28)25(3)12-19(27)23-18-7-5-4-6-17(18)21/h4-11,13,24H,12H2,1-3H3,(H,22,26)(H,23,27)/t13-/m0/s1.
What are the key properties of (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide?
(2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide has a molecular weight of 466.95 g/mol, XLogP of 2.06, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-acetamidophenyl)sulfonylamino]-N-[2-(2-chloroanilino)-2-oxoethyl]-N-methylpropanamide is sourced from PubChem (CID 38631592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).