3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid

C26H28N2O5S — CID 46292415

IUPAC3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
SMILESCCCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-4-16-28(18-20-8-6-5-7-9-20)25-15-12-22(26(30)31)17-24(25)27-34(32,33)23-13-10-21(11-14-23)19(2)29/h5-15,17,27H,3-4,16,18H2,1-2H3,(H,30,31)
InChIKeyXXLOVSAUFMJGCH-UHFFFAOYSA-N
MW480.59 g/mol
LogP5.19
Rot. Bonds11

About 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid

3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid (PubChem CID 46292415) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
PubChem CID46292415
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Name3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid
SMILESCCCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1
InChIInChI=1S/C26H28N2O5S/c1-3-4-16-28(18-20-8-6-5-7-9-20)25-15-12-22(26(30)31)17-24(25)27-34(32,33)23-13-10-21(11-14-23)19(2)29/h5-15,17,27H,3-4,16,18H2,1-2H3,(H,30,31)
InChIKeyXXLOVSAUFMJGCH-UHFFFAOYSA-N
XLogP5.19
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.59
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
4-[butyl(ethyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50767103
4-(diethylamino)-3-[(4-ethylphenyl)sulfonylamino]benzoic acid
CID 50766989
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
4-(diethylamino)-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50767053
2-[benzyl(butyl)amino]-5-[(4-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055281
4-[benzyl(ethyl)amino]-3-(thiophen-2-ylsulfonylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055811
5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055101
2-[benzyl(butyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid
CID 50766736
5-[(4-acetylphenyl)sulfonylamino]-2-(dipropylamino)benzoic acid;2,2,2-trifluoroacetic acid
CID 146055131
4-(dipropylamino)-3-(thiophen-2-ylsulfonylamino)benzoic acid
CID 46292359

Frequently Asked Questions

What is the IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid?
The IUPAC name of 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid (CID 46292415) is 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid.
What is the SMILES notation for 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid?
The canonical SMILES for 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid is CCCCN(Cc1ccccc1)c1ccc(C(=O)O)cc1NS(=O)(=O)c1ccc(C(C)=O)cc1.
What is the InChIKey of 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid?
The InChIKey is XXLOVSAUFMJGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-3-4-16-28(18-20-8-6-5-7-9-20)25-15-12-22(26(30)31)17-24(25)27-34(32,33)23-13-10-21(11-14-23)19(2)29/h5-15,17,27H,3-4,16,18H2,1-2H3,(H,30,31).
What are the key properties of 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid?
3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid has a molecular weight of 480.59 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-acetylphenyl)sulfonylamino]-4-[benzyl(butyl)amino]benzoic acid is sourced from PubChem (CID 46292415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).