2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid

C11H12ClNO4S — CID 2119874

IUPAC2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C11H12ClNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeySVUWNNIOERGNJG-UHFFFAOYSA-N
MW289.74 g/mol
LogP1.82
Rot. Bonds3

About 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid

2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid (PubChem CID 2119874) has the molecular formula C11H12ClNO4S and a molecular weight of 289.74 g/mol. Its IUPAC name is 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid
PubChem CID2119874
Molecular FormulaC11H12ClNO4S
Molecular Weight289.74 g/mol
Exact Mass289.02
IUPAC Name2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid
SMILESO=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C11H12ClNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15)
InChIKeySVUWNNIOERGNJG-UHFFFAOYSA-N
XLogP1.82
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.74
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 763651
2-Chloro-5-(piperidine-1-sulfonyl)benzoic acid
CID 767893
5-[Benzyl(methyl)sulfamoyl]-2-chlorobenzoic acid
CID 2380525
4-Chloro-3-(diethylsulfamoyl)benzoic acid
CID 767898
4-Chloro-3-(pyrrolidine-1-sulfonyl)benzoic acid
CID 1070198
Benzoic acid, 2-chloro-5-(chlorosulfonyl)-
CID 67306
rel-2-Chloro-5-(((3R,5S)-3,5-dimethyl-1-piperidinyl)sulfonyl)benzoic acid
CID 32335
Methyl 2,4-dichloro-5-(pyrrolidin-1-ylsulfonyl)benzoate
CID 767113
3-(Pyrrolidine-1-sulfonyl)benzoic acid
CID 767690
2,4-Dichloro-5-(diethylsulfamoyl)benzoic acid
CID 767908
3-(Azepane-1-sulfonyl)-4-chloro-benzoic acid
CID 2318451
2-Chloro-5-(dimethylsulfamoyl)benzoic acid
CID 2324784

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid (CID 2119874) is 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid is O=C(O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid?
The InChIKey is SVUWNNIOERGNJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO4S/c12-10-4-3-8(7-9(10)11(14)15)18(16,17)13-5-1-2-6-13/h3-4,7H,1-2,5-6H2,(H,14,15).
What are the key properties of 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid?
2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid has a molecular weight of 289.74 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-pyrrolidin-1-ylsulfonylbenzoic acid is sourced from PubChem (CID 2119874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).