2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid

C20H22N2O5S — CID 142963917

IUPAC2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESC=CCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-13-22(14-4-2)28(26,27)16-11-9-15(10-12-16)19(23)21-18-8-6-5-7-17(18)20(24)25/h3,5-12H,1,4,13-14H2,2H3,(H,21,23)(H,24,25)
InChIKeyGDDWJEIDTDUCLF-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.22
Rot. Bonds9

About 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid

2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid (PubChem CID 142963917) has the molecular formula C20H22N2O5S and a molecular weight of 402.47 g/mol. Its IUPAC name is 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid
PubChem CID142963917
Molecular FormulaC20H22N2O5S
Molecular Weight402.47 g/mol
Exact Mass402.12
IUPAC Name2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid
SMILESC=CCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H22N2O5S/c1-3-13-22(14-4-2)28(26,27)16-11-9-15(10-12-16)19(23)21-18-8-6-5-7-17(18)20(24)25/h3,5-12H,1,4,13-14H2,2H3,(H,21,23)(H,24,25)
InChIKeyGDDWJEIDTDUCLF-UHFFFAOYSA-N
XLogP3.22
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[3-(dipropylsulfamoyl)benzoyl]amino]benzoic acid
CID 45340807
4-(dipropylsulfamoyl)-N-(2-methylphenyl)benzamide
CID 3936209
2-[[2-[4-(dipropylsulfamoyl)phenyl]-2-oxoethyl]amino]benzoic acid
CID 11316067
2-[[4-[methyl(phenyl)sulfamoyl]benzoyl]amino]-N-prop-2-enylbenzamide
CID 55413423
2-[[4-[ethyl(propyl)amino]benzoyl]amino]benzoic acid
CID 126837218
2-[[4-[benzenesulfonyl(methyl)amino]benzoyl]amino]benzoic acid
CID 1339367
4-(dipropylsulfamoyl)benzoic acid;styrene
CID 70464418
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
3-[(4-ethylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
CID 82326536
2-[[4-(hexanoylamino)benzoyl]amino]benzoic acid
CID 3756720
4-(dipropylsulfamoyl)-N-(4-phenyldiazenylphenyl)benzamide
CID 3597493
4-(dipropylsulfamoyl)-N-quinolin-8-ylbenzamide
CID 132575418

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid (CID 142963917) is 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid is C=CCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid?
The InChIKey is GDDWJEIDTDUCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O5S/c1-3-13-22(14-4-2)28(26,27)16-11-9-15(10-12-16)19(23)21-18-8-6-5-7-17(18)20(24)25/h3,5-12H,1,4,13-14H2,2H3,(H,21,23)(H,24,25).
What are the key properties of 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid?
2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid has a molecular weight of 402.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[prop-2-enyl(propyl)sulfamoyl]benzoyl]amino]benzoic acid is sourced from PubChem (CID 142963917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).