potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate

C14H8ClKN2O4S — CID 20688348

IUPACpotassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate
SMILESN#Cc1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)[O-])c2)c1.[K+]
InChIInChI=1S/C14H9ClN2O4S.K/c15-12-5-4-9(8-16)6-13(12)17-14(18)10-2-1-3-11(7-10)22(19,20)21;/h1-7H,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyOOCULPYMXJTCBT-UHFFFAOYSA-M
MW374.85 g/mol
LogP-0.63
Rot. Bonds3

About potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate

potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate (PubChem CID 20688348) has the molecular formula C14H8ClKN2O4S and a molecular weight of 374.85 g/mol. Its IUPAC name is potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate.

Molecular Properties

Compound Namepotassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate
PubChem CID20688348
Molecular FormulaC14H8ClKN2O4S
Molecular Weight374.85 g/mol
Exact Mass373.95
IUPAC Namepotassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate
SMILESN#Cc1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)[O-])c2)c1.[K+]
InChIInChI=1S/C14H9ClN2O4S.K/c15-12-5-4-9(8-16)6-13(12)17-14(18)10-2-1-3-11(7-10)22(19,20)21;/h1-7H,(H,17,18)(H,19,20,21);/q;+1/p-1
InChIKeyOOCULPYMXJTCBT-UHFFFAOYSA-M
XLogP-0.63
TPSA110.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.85
LogP ≤ 5-0.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-(5-acetyl-2-chlorophenyl)-3-cyanobenzamide
CID 108808709
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-4-cyanobenzamide
CID 5218436
3-chloro-N-(5-cyano-2-methylphenyl)benzamide
CID 47475839
N-(2-chloro-5-cyanophenyl)-2,2-difluoroacetamide
CID 103513783
barium(2+);bis(3-(phenylcarbamoyl)benzenesulfonate);hydrate
CID 2749173
3-cyano-N-(2,6-dichlorophenyl)benzamide
CID 43386585
N-(2-chloro-4-methylphenyl)-3-cyanobenzamide
CID 7760531
3-chloro-N-(5-cyano-2-methylphenyl)-4-iodobenzamide
CID 103736029
N-(2-chloro-5-methylsulfonylphenyl)-3-methylbenzamide
CID 8913728
N-(5-cyano-2-methoxyphenyl)-3-(cyclopropylsulfamoyl)benzamide
CID 49182841
N-[2-chloro-5-(dimethylsulfamoyl)phenyl]-3-fluorobenzamide
CID 4250932
N-(2-chloro-5-methylsulfonylphenyl)benzamide
CID 8913636

Frequently Asked Questions

What is the IUPAC name of potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate?
The IUPAC name of potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate (CID 20688348) is potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate.
What is the SMILES notation for potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate?
The canonical SMILES for potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate is N#Cc1ccc(Cl)c(NC(=O)c2cccc(S(=O)(=O)[O-])c2)c1.[K+].
What is the InChIKey of potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate?
The InChIKey is OOCULPYMXJTCBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H9ClN2O4S.K/c15-12-5-4-9(8-16)6-13(12)17-14(18)10-2-1-3-11(7-10)22(19,20)21;/h1-7H,(H,17,18)(H,19,20,21);/q;+1/p-1.
What are the key properties of potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate?
potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate has a molecular weight of 374.85 g/mol, XLogP of -0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(2-chloro-5-cyanophenyl)carbamoyl]benzenesulfonate is sourced from PubChem (CID 20688348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).