2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid

C11H11ClN2O4S — CID 62667748

IUPAC2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
SMILESN#CCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H11ClN2O4S/c12-10-4-3-8(7-9(10)11(15)16)19(17,18)14-6-2-1-5-13/h3-4,7,14H,1-2,6H2,(H,15,16)
InChIKeyVPORYZOENKIZNR-UHFFFAOYSA-N
MW302.74 g/mol
LogP1.62
Rot. Bonds6

About 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid

2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid (PubChem CID 62667748) has the molecular formula C11H11ClN2O4S and a molecular weight of 302.74 g/mol. Its IUPAC name is 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
PubChem CID62667748
Molecular FormulaC11H11ClN2O4S
Molecular Weight302.74 g/mol
Exact Mass302.01
IUPAC Name2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
SMILESN#CCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C11H11ClN2O4S/c12-10-4-3-8(7-9(10)11(15)16)19(17,18)14-6-2-1-5-13/h3-4,7,14H,1-2,6H2,(H,15,16)
InChIKeyVPORYZOENKIZNR-UHFFFAOYSA-N
XLogP1.62
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-(2-methylsulfanylethylsulfamoyl)benzoic acid
CID 43396102
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-5-(4-methylsulfanylbutylsulfamoyl)benzoic acid
CID 104655035
4-chloro-3-(3-cyanopropylsulfamoyl)benzoic acid
CID 62665661
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-chloro-5-(cyanosulfamoyl)benzoic acid
CID 79193576
2-chloro-5-(2,2-dimethoxyethylsulfamoyl)benzoic acid
CID 78907701
N-[2-chloro-4-(2-cyanoethylsulfamoyl)phenyl]acetamide
CID 3465665
2-chloro-5-(2-cyclopentylethylsulfamoyl)benzoic acid
CID 60734449
5-(4-cyanobutylsulfamoyl)-2-fluoro-3-methylbenzoic acid
CID 81426683
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152
2-chloro-5-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615359

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid (CID 62667748) is 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid is N#CCCCNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid?
The InChIKey is VPORYZOENKIZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O4S/c12-10-4-3-8(7-9(10)11(15)16)19(17,18)14-6-2-1-5-13/h3-4,7,14H,1-2,6H2,(H,15,16).
What are the key properties of 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid?
2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid has a molecular weight of 302.74 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid is sourced from PubChem (CID 62667748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).