3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid

C22H28N2O5S — CID 4240708

IUPAC3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid
SMILESCCCCN(CCCC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H28N2O5S/c1-3-5-13-24(14-6-4-2)30(28,29)20-12-8-9-17(16-20)21(25)23-19-11-7-10-18(15-19)22(26)27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyPEJHORUWNJAQKB-UHFFFAOYSA-N
MW432.54 g/mol
LogP4.23
Rot. Bonds11

About 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid

3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid (PubChem CID 4240708) has the molecular formula C22H28N2O5S and a molecular weight of 432.54 g/mol. Its IUPAC name is 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid
PubChem CID4240708
Molecular FormulaC22H28N2O5S
Molecular Weight432.54 g/mol
Exact Mass432.17
IUPAC Name3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid
SMILESCCCCN(CCCC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C22H28N2O5S/c1-3-5-13-24(14-6-4-2)30(28,29)20-12-8-9-17(16-20)21(25)23-19-11-7-10-18(15-19)22(26)27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyPEJHORUWNJAQKB-UHFFFAOYSA-N
XLogP4.23
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(dipropylsulfamoyl)-N-(3-methylphenyl)benzamide
CID 26914144
3-bromo-N-[4-(dibutylsulfamoyl)phenyl]benzamide
CID 4121831
2-[[3-[butyl(2-hydroxyethyl)sulfamoyl]benzoyl]amino]-5-ethylbenzoic acid
CID 142866144
3-(diethylsulfamoyl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2666414
3-[(3-sulfamoylbenzoyl)amino]benzoic acid
CID 834338
2-[[3-(dipropylsulfamoyl)benzoyl]amino]benzoic acid
CID 45340807
3-[bis(2-methoxyethyl)sulfamoyl]benzoic acid
CID 2119389
N-[3-(diethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 4800184
N-(3-hydroxyphenyl)-3-[methyl(propyl)sulfamoyl]benzamide
CID 27241907
N-(3-acetylphenyl)-4-[butyl(methyl)sulfamoyl]benzamide
CID 109061485
N-(3-acetylphenyl)-3-[ethyl(phenyl)sulfamoyl]benzamide
CID 34830846
3-(diethylsulfamoyl)benzoic acid;N-ethylethanamine
CID 161004191

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid?
The IUPAC name of 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid (CID 4240708) is 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid.
What is the SMILES notation for 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid?
The canonical SMILES for 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid is CCCCN(CCCC)S(=O)(=O)c1cccc(C(=O)Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid?
The InChIKey is PEJHORUWNJAQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5S/c1-3-5-13-24(14-6-4-2)30(28,29)20-12-8-9-17(16-20)21(25)23-19-11-7-10-18(15-19)22(26)27/h7-12,15-16H,3-6,13-14H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid?
3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid has a molecular weight of 432.54 g/mol, XLogP of 4.23, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(dibutylsulfamoyl)benzoyl]amino]benzoic acid is sourced from PubChem (CID 4240708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).