2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid

C16H14ClNO4S — CID 2375923

IUPAC2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H14ClNO4S/c1-2-10-18(12-6-4-3-5-7-12)23(21,22)13-8-9-15(17)14(11-13)16(19)20/h2-9,11H,1,10H2,(H,19,20)
InChIKeyCWKUTZMNCCUMKG-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.42
Rot. Bonds6

About 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid

2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid (PubChem CID 2375923) has the molecular formula C16H14ClNO4S and a molecular weight of 351.81 g/mol. Its IUPAC name is 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
PubChem CID2375923
Molecular FormulaC16H14ClNO4S
Molecular Weight351.81 g/mol
Exact Mass351.03
IUPAC Name2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid
SMILESC=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C16H14ClNO4S/c1-2-10-18(12-6-4-3-5-7-12)23(21,22)13-8-9-15(17)14(11-13)16(19)20/h2-9,11H,1,10H2,(H,19,20)
InChIKeyCWKUTZMNCCUMKG-UHFFFAOYSA-N
XLogP3.42
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-amino-2-oxoethyl)-2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 9295541
(2-methoxy-2-oxoethyl) 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16569634
2-chloro-N-[(4-chlorophenyl)methyl]-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 5211087
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585592
N-benzyl-2-chloro-5-[(4-chlorophenyl)-prop-2-enylsulfamoyl]benzamide
CID 3277354
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]-N-(thiophen-2-ylmethyl)benzamide
CID 2675123
[2-oxo-2-(propan-2-ylamino)ethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585598
(4-cyanophenyl)methyl 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 2585699
N-benzyl-2-chloro-5-[(4-methoxyphenyl)-prop-2-enylsulfamoyl]benzamide
CID 17446439
N-(3-chlorophenyl)-2-fluoro-5-[phenyl(prop-2-enyl)sulfamoyl]benzamide
CID 4611250
[2-(1,2-oxazol-3-ylamino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 16591299
[2-(3-methylanilino)-2-oxoethyl] 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoate
CID 40895172

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
The IUPAC name of 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid (CID 2375923) is 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid.
What is the SMILES notation for 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
The canonical SMILES for 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid is C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
The InChIKey is CWKUTZMNCCUMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4S/c1-2-10-18(12-6-4-3-5-7-12)23(21,22)13-8-9-15(17)14(11-13)16(19)20/h2-9,11H,1,10H2,(H,19,20).
What are the key properties of 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid?
2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid has a molecular weight of 351.81 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[phenyl(prop-2-enyl)sulfamoyl]benzoic acid is sourced from PubChem (CID 2375923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).