2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid

C16H16N2O4S — CID 53224682

IUPAC2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C16H16N2O4S/c19-16(20)13-7-8-17-15(11-13)12-3-5-14(6-4-12)23(21,22)18-9-1-2-10-18/h3-8,11H,1-2,9-10H2,(H,19,20)
InChIKeySOLJDBUBKFRIDF-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.23
Rot. Bonds4

About 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid

2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid (PubChem CID 53224682) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
PubChem CID53224682
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Name2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1
InChIInChI=1S/C16H16N2O4S/c19-16(20)13-7-8-17-15(11-13)12-3-5-14(6-4-12)23(21,22)18-9-1-2-10-18/h3-8,11H,1-2,9-10H2,(H,19,20)
InChIKeySOLJDBUBKFRIDF-UHFFFAOYSA-N
XLogP2.23
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
4-methyl-2-(4-piperidin-1-ylsulfonylphenyl)quinoline-7-carboxylic acid
CID 170048281
3-hydroxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228964
[4-(azepan-1-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 2444296
piperidin-1-yl-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 799715
3-fluoro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229065
3-chloro-5-(4-piperidin-1-ylsulfonylphenyl)benzoic acid
CID 53229074
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53218491
3-methoxy-5-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228977
piperazin-1-yl-[4-[[4-(4-pyrrolidin-1-ylsulfonylphenyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 58716570
3-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224683
3-[(4-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 1332672

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid?
The IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid (CID 53224682) is 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid?
The canonical SMILES for 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccc(S(=O)(=O)N3CCCC3)cc2)c1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid?
The InChIKey is SOLJDBUBKFRIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c19-16(20)13-7-8-17-15(11-13)12-3-5-14(6-4-12)23(21,22)18-9-1-2-10-18/h3-8,11H,1-2,9-10H2,(H,19,20).
What are the key properties of 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid?
2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid has a molecular weight of 332.38 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid is sourced from PubChem (CID 53224682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).