4-(2-pyridin-3-ylethylsulfonyl)benzoic acid

C14H13NO4S — CID 63262552

IUPAC4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCc2cccnc2)cc1
InChIInChI=1S/C14H13NO4S/c16-14(17)12-3-5-13(6-4-12)20(18,19)9-7-11-2-1-8-15-10-11/h1-6,8,10H,7,9H2,(H,16,17)
InChIKeySMSPJPZJOZNARH-UHFFFAOYSA-N
MW291.33 g/mol
LogP1.80
Rot. Bonds5

About 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid

4-(2-pyridin-3-ylethylsulfonyl)benzoic acid (PubChem CID 63262552) has the molecular formula C14H13NO4S and a molecular weight of 291.33 g/mol. Its IUPAC name is 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid.

Molecular Properties

Compound Name4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
PubChem CID63262552
Molecular FormulaC14H13NO4S
Molecular Weight291.33 g/mol
Exact Mass291.06
IUPAC Name4-(2-pyridin-3-ylethylsulfonyl)benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)CCc2cccnc2)cc1
InChIInChI=1S/C14H13NO4S/c16-14(17)12-3-5-13(6-4-12)20(18,19)9-7-11-2-1-8-15-10-11/h1-6,8,10H,7,9H2,(H,16,17)
InChIKeySMSPJPZJOZNARH-UHFFFAOYSA-N
XLogP1.80
TPSA84.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(pyridin-3-ylmethyl)piperidin-1-yl]sulfonylbenzoic acid
CID 166213016
CID 170845022
CID 170845022
4-[(2-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62215588
3-pyridin-3-ylpropyl 4-(benzenesulfonylmethyl)benzoate
CID 55755928
3-(4-methylphenyl)sulfonyl-N-(2-pyridin-3-ylethyl)propanamide
CID 86930314
4-[6-(4-pyridin-3-ylbutyl)-1,3-benzothiazol-2-yl]benzoic acid
CID 89482235
3-(benzenesulfonyl)-N-(pyridin-3-ylmethyl)propanamide
CID 17310054
2-oxo-4-pyridin-3-ylbutanoic acid
CID 12014964
8-pyridin-3-yloctane-1-sulfonic acid
CID 102468636
4-acetyl-N-(2-pyridin-3-ylethyl)benzenesulfonamide
CID 60729005
3-(4-tert-butylphenyl)sulfonyl-N-(pyridin-3-ylmethyl)propanamide
CID 110410639
4-[methyl(pyridin-3-ylmethyl)amino]benzoic acid
CID 43563540

Frequently Asked Questions

What is the IUPAC name of 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid?
The IUPAC name of 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid (CID 63262552) is 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid.
What is the SMILES notation for 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid?
The canonical SMILES for 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid is O=C(O)c1ccc(S(=O)(=O)CCc2cccnc2)cc1.
What is the InChIKey of 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid?
The InChIKey is SMSPJPZJOZNARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S/c16-14(17)12-3-5-13(6-4-12)20(18,19)9-7-11-2-1-8-15-10-11/h1-6,8,10H,7,9H2,(H,16,17).
What are the key properties of 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid?
4-(2-pyridin-3-ylethylsulfonyl)benzoic acid has a molecular weight of 291.33 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-pyridin-3-ylethylsulfonyl)benzoic acid is sourced from PubChem (CID 63262552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).