2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid

C17H17NO4S — CID 53218491

IUPAC2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17NO4S/c19-17(20)16-6-2-1-5-15(16)13-7-9-14(10-8-13)23(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2,(H,19,20)
InChIKeyDORSSTQNMVQMPE-UHFFFAOYSA-N
MW331.39 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid

2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid (PubChem CID 53218491) has the molecular formula C17H17NO4S and a molecular weight of 331.39 g/mol. Its IUPAC name is 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid.

Molecular Properties

Compound Name2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
PubChem CID53218491
Molecular FormulaC17H17NO4S
Molecular Weight331.39 g/mol
Exact Mass331.09
IUPAC Name2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C17H17NO4S/c19-17(20)16-6-2-1-5-15(16)13-7-9-14(10-8-13)23(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2,(H,19,20)
InChIKeyDORSSTQNMVQMPE-UHFFFAOYSA-N
XLogP2.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-pyrrolidin-1-ylsulfonylphenyl)pyridine-4-carboxylic acid
CID 53224683
4-(azocan-1-ylsulfonyl)benzoic acid
CID 23604687
2-(2-phenylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 26252662
1-(benzenesulfonyl)-4-(2-phenylphenyl)sulfonyl-1,4-diazepane
CID 166194214
1-(2-phenylphenyl)sulfonylpyrrolidine
CID 51112991
2-(azetidin-1-ylsulfonyl)benzoic acid
CID 43440231
2-chloro-N-(2-phenylphenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 26727587
5-(4-piperidin-1-ylsulfonylphenyl)-1H-pyrimidine-2,4-dione
CID 53222473
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
4-pyrrolidin-1-ylsulfonyl-N-[2-[2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]phenyl]benzamide
CID 4313341
2-bromo-5-pyrrolidin-1-ylsulfonylbenzoic acid
CID 796412
2-hydroxy-4-(3-pyrrolidin-1-ylsulfonylphenyl)benzoic acid
CID 53228934

Frequently Asked Questions

What is the IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The IUPAC name of 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid (CID 53218491) is 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid.
What is the SMILES notation for 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The canonical SMILES for 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid is O=C(O)c1ccccc1-c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
The InChIKey is DORSSTQNMVQMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4S/c19-17(20)16-6-2-1-5-15(16)13-7-9-14(10-8-13)23(21,22)18-11-3-4-12-18/h1-2,5-10H,3-4,11-12H2,(H,19,20).
What are the key properties of 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid?
2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid has a molecular weight of 331.39 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-pyrrolidin-1-ylsulfonylphenyl)benzoic acid is sourced from PubChem (CID 53218491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).