4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid

C17H18ClNO4S — CID 50890002

IUPAC4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
SMILESCc1ccccc1N(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO4S/c1-13-5-2-3-6-16(13)19(12-4-7-17(20)21)24(22,23)15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,21)
InChIKeyXIGYVNIGDOYQNA-UHFFFAOYSA-N
MW367.85 g/mol
LogP3.71
Rot. Bonds7

About 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid

4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid (PubChem CID 50890002) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
PubChem CID50890002
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
SMILESCc1ccccc1N(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C17H18ClNO4S/c1-13-5-2-3-6-16(13)19(12-4-7-17(20)21)24(22,23)15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,21)
InChIKeyXIGYVNIGDOYQNA-UHFFFAOYSA-N
XLogP3.71
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
4-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50891803
3-(N-(4-chlorophenyl)sulfonyl-2-fluoroanilino)propanoic acid
CID 50890531
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
N,N-dibenzyl-2-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)acetamide
CID 5094263
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid?
The IUPAC name of 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid (CID 50890002) is 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid.
What is the SMILES notation for 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid?
The canonical SMILES for 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid is Cc1ccccc1N(CCCC(=O)O)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid?
The InChIKey is XIGYVNIGDOYQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-13-5-2-3-6-16(13)19(12-4-7-17(20)21)24(22,23)15-10-8-14(18)9-11-15/h2-3,5-6,8-11H,4,7,12H2,1H3,(H,20,21).
What are the key properties of 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid?
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid has a molecular weight of 367.85 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid is sourced from PubChem (CID 50890002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).