4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid

C17H18ClNO5S — CID 50891498

IUPAC4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
SMILESCOc1cccc(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H18ClNO5S/c1-24-15-5-2-4-14(12-15)19(11-3-6-17(20)21)25(22,23)16-9-7-13(18)8-10-16/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,21)
InChIKeyJPJRJGMIKYGIAG-UHFFFAOYSA-N
MW383.85 g/mol
LogP3.41
Rot. Bonds8

About 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid

4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid (PubChem CID 50891498) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid.

Molecular Properties

Compound Name4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
PubChem CID50891498
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid
SMILESCOc1cccc(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H18ClNO5S/c1-24-15-5-2-4-14(12-15)19(11-3-6-17(20)21)25(22,23)16-9-7-13(18)8-10-16/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,21)
InChIKeyJPJRJGMIKYGIAG-UHFFFAOYSA-N
XLogP3.41
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-methoxy-N-(3-nitrophenyl)sulfonylanilino)butanoic acid
CID 50891561
N-benzyl-4-chloro-N-(3-methoxyphenyl)benzenesulfonamide
CID 46021774
4-(4-bromo-N-(4-chlorophenyl)sulfonylanilino)butanoic acid
CID 50890766
3-(4-chloro-N-(3-methoxyphenyl)sulfonylanilino)-N-hydroxypropanamide
CID 174684850
4-(N-(4-chlorophenyl)sulfonyl-2,3-dimethylanilino)butanoic acid
CID 50891763
4-(N-(2,5-dichlorophenyl)sulfonyl-4-methoxyanilino)butanoic acid
CID 50891450
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
3-[N-(benzenesulfonyl)-4-chloroanilino]propanoic acid
CID 50890227
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
4-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)butanoic acid
CID 50895111
2-[4-[(4-chlorophenyl)sulfonyl-methylamino]phenyl]-N-(3-methoxyphenyl)-N-methylacetamide
CID 100788351
methyl 2-(N-(3,4-dichlorophenyl)sulfonyl-3-methoxyanilino)acetate
CID 50891507

Frequently Asked Questions

What is the IUPAC name of 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid?
The IUPAC name of 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid (CID 50891498) is 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid.
What is the SMILES notation for 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid?
The canonical SMILES for 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid is COc1cccc(N(CCCC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid?
The InChIKey is JPJRJGMIKYGIAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-24-15-5-2-4-14(12-15)19(11-3-6-17(20)21)25(22,23)16-9-7-13(18)8-10-16/h2,4-5,7-10,12H,3,6,11H2,1H3,(H,20,21).
What are the key properties of 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid?
4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid has a molecular weight of 383.85 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-(4-chlorophenyl)sulfonyl-3-methoxyanilino)butanoic acid is sourced from PubChem (CID 50891498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).