4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

C25H26ClNO4S — CID 11641377

IUPAC4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO4S/c1-2-3-18-27(32(30,31)23-16-14-22(26)15-17-23)24-7-5-4-6-20(24)11-8-19-9-12-21(13-10-19)25(28)29/h4-7,9-10,12-17H,2-3,8,11,18H2,1H3,(H,28,29)
InChIKeySQFCIAQFEMZQRL-UHFFFAOYSA-N
MW472.01 g/mol
LogP5.82
Rot. Bonds10

About 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid

4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (PubChem CID 11641377) has the molecular formula C25H26ClNO4S and a molecular weight of 472.01 g/mol. Its IUPAC name is 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
PubChem CID11641377
Molecular FormulaC25H26ClNO4S
Molecular Weight472.01 g/mol
Exact Mass471.13
IUPAC Name4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
SMILESCCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C25H26ClNO4S/c1-2-3-18-27(32(30,31)23-16-14-22(26)15-17-23)24-7-5-4-6-20(24)11-8-19-9-12-21(13-10-19)25(28)29/h4-7,9-10,12-17H,2-3,8,11,18H2,1H3,(H,28,29)
InChIKeySQFCIAQFEMZQRL-UHFFFAOYSA-N
XLogP5.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.01
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-[2-[(4-fluorophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68689398
4-[2-[2-[butyl-(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68688710
4-[2-[2-[butyl-(2-fluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 68689101
4-[2-[2-[(2-cyanophenyl)sulfonyl-heptylamino]phenyl]ethyl]benzoic acid
CID 68692458
4-[2-[2-[butyl-(2,5-dimethoxyphenyl)sulfonylamino]phenyl]ethyl]benzoic acid;4-[2-[2-[butyl(naphthalen-1-ylsulfonyl)amino]phenyl]ethyl]benzoic acid
CID 158693022
4-[2-[2-[(2-butyl-3,4,5,6-tetramethylphenyl)sulfonyl-methylamino]phenyl]ethyl]benzoic acid
CID 87540542
4-(N-(4-chlorophenyl)sulfonyl-2-methylanilino)butanoic acid
CID 50890002
N-butyl-N-[4-chloro-2-(6-methylsulfonylpyridine-3-carbonyl)phenyl]benzenesulfonamide
CID 174492130
4-[[2-(2-acetyloxyphenyl)ethyl-(4-chlorophenyl)sulfonylamino]methyl]benzoic acid
CID 66978830
4-[[2-[benzenesulfonyl(2-hydroxyethyl)amino]-5-chlorophenoxy]methyl]benzoic acid
CID 15922875
3-(N-(4-chlorophenyl)sulfonyl-2-propan-2-ylanilino)propanoic acid
CID 50893629
N-amino-N-[2-[benzenesulfonyl(butyl)amino]-5-chlorophenyl]formamide
CID 174588762

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The IUPAC name of 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid (CID 11641377) is 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is CCCCN(c1ccccc1CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
The InChIKey is SQFCIAQFEMZQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO4S/c1-2-3-18-27(32(30,31)23-16-14-22(26)15-17-23)24-7-5-4-6-20(24)11-8-19-9-12-21(13-10-19)25(28)29/h4-7,9-10,12-17H,2-3,8,11,18H2,1H3,(H,28,29).
What are the key properties of 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid?
4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid has a molecular weight of 472.01 g/mol, XLogP of 5.82, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[butyl-(4-chlorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid is sourced from PubChem (CID 11641377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).