3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid

C14H10N2O4S — CID 63882358

IUPAC3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cccc(C(=O)O)c2)ccn1
InChIInChI=1S/C14H10N2O4S/c15-8-12-6-10(4-5-16-12)9-21(19,20)13-3-1-2-11(7-13)14(17)18/h1-7H,9H2,(H,17,18)
InChIKeyCRQGSYVXRRQCTQ-UHFFFAOYSA-N
MW302.31 g/mol
LogP1.63
Rot. Bonds4

About 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid

3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid (PubChem CID 63882358) has the molecular formula C14H10N2O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid.

Molecular Properties

Compound Name3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
PubChem CID63882358
Molecular FormulaC14H10N2O4S
Molecular Weight302.31 g/mol
Exact Mass302.04
IUPAC Name3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid
SMILESN#Cc1cc(CS(=O)(=O)c2cccc(C(=O)O)c2)ccn1
InChIInChI=1S/C14H10N2O4S/c15-8-12-6-10(4-5-16-12)9-21(19,20)13-3-1-2-11(7-13)14(17)18/h1-7H,9H2,(H,17,18)
InChIKeyCRQGSYVXRRQCTQ-UHFFFAOYSA-N
XLogP1.63
TPSA108.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3-chlorophenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 64690823
3-[(4-cyanophenyl)methylsulfonyl]benzoic acid
CID 43322977
3-[(2-cyano-4-pyridinyl)methoxy]benzoic acid
CID 63888033
3-(1,2-oxazol-4-ylmethylsulfonyl)benzoic acid
CID 60873833
3-(1,2-oxazol-5-ylmethylsulfonyl)benzoic acid
CID 43322958
4-(2-methylpropylsulfonylmethyl)pyridine-2-carbonitrile
CID 64689751
4-[(2-amino-2-methylpropyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81189261
(2-cyano-4-pyridinyl)methylcarbamic acid
CID 126744334
1-[(2-cyano-4-pyridinyl)methyl]indole-5-carboxylic acid
CID 63881963
4-[(2-amino-4-methylphenyl)sulfonylmethyl]pyridine-2-carbonitrile
CID 81191591
(2-cyano-4-pyridinyl)methyl 3-aminobenzoate
CID 63880643
CID 87378552
CID 87378552

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid?
The IUPAC name of 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid (CID 63882358) is 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid.
What is the SMILES notation for 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid?
The canonical SMILES for 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid is N#Cc1cc(CS(=O)(=O)c2cccc(C(=O)O)c2)ccn1.
What is the InChIKey of 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid?
The InChIKey is CRQGSYVXRRQCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4S/c15-8-12-6-10(4-5-16-12)9-21(19,20)13-3-1-2-11(7-13)14(17)18/h1-7H,9H2,(H,17,18).
What are the key properties of 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid?
3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid has a molecular weight of 302.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyano-4-pyridinyl)methylsulfonyl]benzoic acid is sourced from PubChem (CID 63882358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).