5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid

C13H9ClN4O3S — CID 89199350

IUPAC5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Cl)n2)cc1S(=O)O
InChIInChI=1S/C13H9ClN4O3S/c14-13-17-5-3-10(18-13)8-1-2-9(11(7-8)22(20)21)12(19)16-6-4-15/h1-3,5,7H,6H2,(H,16,19)(H,20,21)
InChIKeyYSDNIAIKIWYSLP-UHFFFAOYSA-N
MW336.76 g/mol
LogP1.63
Rot. Bonds4

About 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid

5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid (PubChem CID 89199350) has the molecular formula C13H9ClN4O3S and a molecular weight of 336.76 g/mol. Its IUPAC name is 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid.

Molecular Properties

Compound Name5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid
PubChem CID89199350
Molecular FormulaC13H9ClN4O3S
Molecular Weight336.76 g/mol
Exact Mass336.01
IUPAC Name5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid
SMILESN#CCNC(=O)c1ccc(-c2ccnc(Cl)n2)cc1S(=O)O
InChIInChI=1S/C13H9ClN4O3S/c14-13-17-5-3-10(18-13)8-1-2-9(11(7-8)22(20)21)12(19)16-6-4-15/h1-3,5,7H,6H2,(H,16,19)(H,20,21)
InChIKeyYSDNIAIKIWYSLP-UHFFFAOYSA-N
XLogP1.63
TPSA115.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-chloropyrimidin-4-yl)-2-fluorophenyl]ethanone
CID 24901971
5-(2-chloropyrimidin-4-yl)-2-fluorobenzonitrile
CID 24901883
methyl 3-[3-(2-chloropyrimidin-4-yl)phenyl]-2,2-dimethylpropanoate
CID 156541265
4-(2-chloropyrimidin-4-yl)-2-methylbenzenethiol
CID 174529253
N-(cyanomethyl)-4-[2-(4-iodoanilino)pyrimidin-4-yl]benzamide
CID 25061687
5-(2-chloropyrimidin-4-yl)-2-methoxyphenol
CID 91620392
6-chloro-N-(cyanomethyl)pyridine-3-carboxamide
CID 61248726
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
N-(cyanomethyl)-2-oxo-6-pyridin-4-yl-1H-pyridine-3-carboxamide
CID 125478368
2-chloro-4-naphthalen-2-ylpyrimidine;ethane
CID 90837684
2-amino-N-(cyanomethyl)-4-fluorobenzamide
CID 63110564
(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid
CID 175250447

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid?
The IUPAC name of 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid (CID 89199350) is 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid.
What is the SMILES notation for 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid?
The canonical SMILES for 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid is N#CCNC(=O)c1ccc(-c2ccnc(Cl)n2)cc1S(=O)O.
What is the InChIKey of 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid?
The InChIKey is YSDNIAIKIWYSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN4O3S/c14-13-17-5-3-10(18-13)8-1-2-9(11(7-8)22(20)21)12(19)16-6-4-15/h1-3,5,7H,6H2,(H,16,19)(H,20,21).
What are the key properties of 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid?
5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid has a molecular weight of 336.76 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloropyrimidin-4-yl)-2-(cyanomethylcarbamoyl)benzenesulfinic acid is sourced from PubChem (CID 89199350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).