2-chloro-5-(cyanosulfamoyl)benzoic acid

C8H5ClN2O4S — CID 79193576

IUPAC2-chloro-5-(cyanosulfamoyl)benzoic acid
SMILESN#CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C8H5ClN2O4S/c9-7-2-1-5(3-6(7)8(12)13)16(14,15)11-4-10/h1-3,11H,(H,12,13)
InChIKeyNXWAMPMXFZWUOI-UHFFFAOYSA-N
MW260.66 g/mol
LogP0.80
Rot. Bonds3

About 2-chloro-5-(cyanosulfamoyl)benzoic acid

2-chloro-5-(cyanosulfamoyl)benzoic acid (PubChem CID 79193576) has the molecular formula C8H5ClN2O4S and a molecular weight of 260.66 g/mol. Its IUPAC name is 2-chloro-5-(cyanosulfamoyl)benzoic acid.

Molecular Properties

Compound Name2-chloro-5-(cyanosulfamoyl)benzoic acid
PubChem CID79193576
Molecular FormulaC8H5ClN2O4S
Molecular Weight260.66 g/mol
Exact Mass259.97
IUPAC Name2-chloro-5-(cyanosulfamoyl)benzoic acid
SMILESN#CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C8H5ClN2O4S/c9-7-2-1-5(3-6(7)8(12)13)16(14,15)11-4-10/h1-3,11H,(H,12,13)
InChIKeyNXWAMPMXFZWUOI-UHFFFAOYSA-N
XLogP0.80
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.66
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

2-chloro-5-(3-cyanopropylsulfamoyl)benzoic acid
CID 62667748
2-chloro-5-[(2-cyanophenyl)sulfamoyl]benzoic acid
CID 110757054
2-chloro-5-(dimethylaminosulfamoyl)benzoic acid
CID 83004774
2-chloro-5-[(2-cyanocyclopentyl)sulfamoyl]benzoic acid
CID 62961818
2-chloro-5-[2-(methanesulfonamido)ethylsulfamoyl]benzoic acid
CID 43420743
2-chloro-5-(1,3-thiazol-2-ylsulfamoyl)benzoic acid
CID 28536256
2-chloro-5-[2-(cyanomethylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43141007
2-chloro-5-[[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 43214152
2-chloro-5-(2-methylsulfonylethylsulfamoyl)benzoic acid
CID 60920912
2-chloro-5-(2-methylprop-2-enylsulfamoyl)benzoic acid
CID 114615359
sodium;2-chloro-5-sulfamoylbenzoic acid;hydride
CID 174663116
2-chloro-5-(2-fluoroethylsulfonyl)benzoic acid
CID 80695090

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(cyanosulfamoyl)benzoic acid?
The IUPAC name of 2-chloro-5-(cyanosulfamoyl)benzoic acid (CID 79193576) is 2-chloro-5-(cyanosulfamoyl)benzoic acid.
What is the SMILES notation for 2-chloro-5-(cyanosulfamoyl)benzoic acid?
The canonical SMILES for 2-chloro-5-(cyanosulfamoyl)benzoic acid is N#CNS(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-(cyanosulfamoyl)benzoic acid?
The InChIKey is NXWAMPMXFZWUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O4S/c9-7-2-1-5(3-6(7)8(12)13)16(14,15)11-4-10/h1-3,11H,(H,12,13).
What are the key properties of 2-chloro-5-(cyanosulfamoyl)benzoic acid?
2-chloro-5-(cyanosulfamoyl)benzoic acid has a molecular weight of 260.66 g/mol, XLogP of 0.80, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(cyanosulfamoyl)benzoic acid is sourced from PubChem (CID 79193576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).