4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid

C26H30N2O4S — CID 46292410

IUPAC4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C26H30N2O4S/c1-4-5-15-28(18-21-9-7-6-8-10-21)24-13-12-22(26(29)30)17-23(24)27-33(31,32)25-14-11-19(2)16-20(25)3/h6-14,16-17,27H,4-5,15,18H2,1-3H3,(H,29,30)
InChIKeyFEYCNYZKBYKQCM-UHFFFAOYSA-N
MW466.60 g/mol
LogP5.61
Rot. Bonds10

About 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid

4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid (PubChem CID 46292410) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
PubChem CID46292410
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC Name4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1C
InChIInChI=1S/C26H30N2O4S/c1-4-5-15-28(18-21-9-7-6-8-10-21)24-13-12-22(26(29)30)17-23(24)27-33(31,32)25-14-11-19(2)16-20(25)3/h6-14,16-17,27H,4-5,15,18H2,1-3H3,(H,29,30)
InChIKeyFEYCNYZKBYKQCM-UHFFFAOYSA-N
XLogP5.61
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.60
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
CID 46292415
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116
4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
CID 50767070
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 20931169
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055811
4-(diethylamino)-3-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146056054
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid (CID 46292410) is 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid is CCCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C)cc1C.
What is the InChIKey of 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
The InChIKey is FEYCNYZKBYKQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-4-5-15-28(18-21-9-7-6-8-10-21)24-13-12-22(26(29)30)17-23(24)27-33(31,32)25-14-11-19(2)16-20(25)3/h6-14,16-17,27H,4-5,15,18H2,1-3H3,(H,29,30).
What are the key properties of 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid?
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid has a molecular weight of 466.60 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 46292410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).