4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid

C18H20ClNO4S — CID 50891763

IUPAC4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
SMILESCc1cccc(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H20ClNO4S/c1-13-5-3-6-17(14(13)2)20(12-4-7-18(21)22)25(23,24)16-10-8-15(19)9-11-16/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,21,22)
InChIKeySBVPDYAPLSPFEC-UHFFFAOYSA-N
MW381.88 g/mol
LogP4.02
Rot. Bonds7

About 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid

4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid (PubChem CID 50891763) has the molecular formula C18H20ClNO4S and a molecular weight of 381.88 g/mol. Its IUPAC name is 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
PubChem CID50891763
Molecular FormulaC18H20ClNO4S
Molecular Weight381.88 g/mol
Exact Mass381.08
IUPAC Name4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
SMILESCc1cccc(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1C
InChIInChI=1S/C18H20ClNO4S/c1-13-5-3-6-17(14(13)2)20(12-4-7-18(21)22)25(23,24)16-10-8-15(19)9-11-16/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,21,22)
InChIKeySBVPDYAPLSPFEC-UHFFFAOYSA-N
XLogP4.02
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.88
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[N-(benzenesulfonyl)-2,3-dimethylanilino]propanoic acid
CID 50891386
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
N-[(4-chlorophenyl)methyl]-N-(2,3-dimethylphenyl)-4-methylbenzenesulfonamide
CID 126386482
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
CID 50891498
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
4-[(4-chlorophenyl)sulfonyl-propan-2-ylamino]butanoic acid
CID 60829614
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(N-(3,4-dichlorophenyl)sulfonyl-2,5-dimethylanilino)butanoic acid
CID 50891674

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid?
The IUPAC name of 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid (CID 50891763) is 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid.
What is the SMILES notation for 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid?
The canonical SMILES for 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid is Cc1cccc(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1C.
What is the InChIKey of 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid?
The InChIKey is SBVPDYAPLSPFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO4S/c1-13-5-3-6-17(14(13)2)20(12-4-7-18(21)22)25(23,24)16-10-8-15(19)9-11-16/h3,5-6,8-11H,4,7,12H2,1-2H3,(H,21,22).
What are the key properties of 4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid?
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid has a molecular weight of 381.88 g/mol, XLogP of 4.02, 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-2,3-dimethylanilino)butanoic acid is sourced from PubChem (CID 50891763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).