(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

C20H21ClN4O6S3 — CID 98054838

IUPAC(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H21ClN4O6S3/c1-13(25(33(3,27)28)15-6-9-18(31-2)17(21)12-15)19(26)23-14-4-7-16(8-5-14)34(29,30)24-20-22-10-11-32-20/h4-13H,1-3H3,(H,22,24)(H,23,26)/t13-/m0/s1
InChIKeyGTWCWZQJMRWING-ZDUSSCGKSA-N
MW545.06 g/mol
LogP3.40
Rot. Bonds9

About (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide

(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (PubChem CID 98054838) has the molecular formula C20H21ClN4O6S3 and a molecular weight of 545.06 g/mol. Its IUPAC name is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
PubChem CID98054838
Molecular FormulaC20H21ClN4O6S3
Molecular Weight545.06 g/mol
Exact Mass544.03
IUPAC Name(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide
SMILESCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1Cl
InChIInChI=1S/C20H21ClN4O6S3/c1-13(25(33(3,27)28)15-6-9-18(31-2)17(21)12-15)19(26)23-14-4-7-16(8-5-14)34(29,30)24-20-22-10-11-32-20/h4-13H,1-3H3,(H,22,24)(H,23,26)/t13-/m0/s1
InChIKeyGTWCWZQJMRWING-ZDUSSCGKSA-N
XLogP3.40
TPSA134.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.06
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 125075043
2-(3,4-dichloro-N-methylsulfonylanilino)-N-(3,4-dimethoxyphenyl)propanamide
CID 132674080
(2R)-N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2234263
N-(3-chloro-4-methoxyphenyl)-2-(4-methyl-N-methylsulfonylanilino)propanamide
CID 2978487
N-(3,4-dichlorophenyl)-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 132674088
2-(2,4-dichlorophenoxy)-N-[[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]carbamothioyl]propanamide
CID 5194118
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 124555621
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133210018
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(5-phenyl-1,3,4-thiadiazol-2-yl)propanamide
CID 133262059
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2-(3,4-dimethyl-N-methylsulfonylanilino)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The IUPAC name of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide (CID 98054838) is (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide.
What is the SMILES notation for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The canonical SMILES for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is COc1ccc(N([C@@H](C)C(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)S(C)(=O)=O)cc1Cl.
What is the InChIKey of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
The InChIKey is GTWCWZQJMRWING-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN4O6S3/c1-13(25(33(3,27)28)15-6-9-18(31-2)17(21)12-15)19(26)23-14-4-7-16(8-5-14)34(29,30)24-20-22-10-11-32-20/h4-13H,1-3H3,(H,22,24)(H,23,26)/t13-/m0/s1.
What are the key properties of (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide?
(2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide has a molecular weight of 545.06 g/mol, XLogP of 3.40, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]propanamide is sourced from PubChem (CID 98054838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).