3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid

C21H24Cl2N2O4S2 — CID 142013975

IUPAC3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(CCCCN2CSCC2C(=O)O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H24Cl2N2O4S2/c1-15-4-7-17(8-5-15)31(28,29)25(19-12-16(22)6-9-18(19)23)11-3-2-10-24-14-30-13-20(24)21(26)27/h4-9,12,20H,2-3,10-11,13-14H2,1H3,(H,26,27)
InChIKeyXMXWLDLGYAZXQH-UHFFFAOYSA-N
MW503.47 g/mol
LogP4.74
Rot. Bonds9

About 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid

3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid (PubChem CID 142013975) has the molecular formula C21H24Cl2N2O4S2 and a molecular weight of 503.47 g/mol. Its IUPAC name is 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid
PubChem CID142013975
Molecular FormulaC21H24Cl2N2O4S2
Molecular Weight503.47 g/mol
Exact Mass502.06
IUPAC Name3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid
SMILESCc1ccc(S(=O)(=O)N(CCCCN2CSCC2C(=O)O)c2cc(Cl)ccc2Cl)cc1
InChIInChI=1S/C21H24Cl2N2O4S2/c1-15-4-7-17(8-5-15)31(28,29)25(19-12-16(22)6-9-18(19)23)11-3-2-10-24-14-30-13-20(24)21(26)27/h4-9,12,20H,2-3,10-11,13-14H2,1H3,(H,26,27)
InChIKeyXMXWLDLGYAZXQH-UHFFFAOYSA-N
XLogP4.74
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)propanoic acid
CID 50892666
3-[(5R)-5-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)hexyl]-1,3-thiazolidine-2-carboxylic acid
CID 23401698
tert-butyl (2S)-2-[2-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)ethyl]pyrrolidine-1-carboxylate
CID 70088944
3-[4-(2,5-dichloro-N-(4-chlorophenyl)sulfonylanilino)pentyl]-1,3-thiazolidine-5-carboxylic acid
CID 22275764
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-piperidin-1-ylpropyl)-4-methylbenzenesulfonamide
CID 2884063
N-(2,5-dichlorophenyl)-N-(2-hydroxy-3-morpholin-4-ium-4-ylpropyl)-4-methylbenzenesulfonamide chloride
CID 44654829
2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetate
CID 8705400
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250623
3-(5-chloro-2-methylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 82880621
2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)-N-(pyridin-2-ylmethyl)acetamide
CID 3249148
2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132694068
(2R)-N-cyclopentyl-2-[[2-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125092868

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid (CID 142013975) is 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid is Cc1ccc(S(=O)(=O)N(CCCCN2CSCC2C(=O)O)c2cc(Cl)ccc2Cl)cc1.
What is the InChIKey of 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is XMXWLDLGYAZXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O4S2/c1-15-4-7-17(8-5-15)31(28,29)25(19-12-16(22)6-9-18(19)23)11-3-2-10-24-14-30-13-20(24)21(26)27/h4-9,12,20H,2-3,10-11,13-14H2,1H3,(H,26,27).
What are the key properties of 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid?
3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 503.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,5-dichloro-N-(4-methylphenyl)sulfonylanilino)butyl]-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 142013975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).