2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

C13H16ClNO4S — CID 79188651

IUPAC2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1C
InChIInChI=1S/C13H16ClNO4S/c1-8-6-15(7-9(8)2)20(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyXEELDWJIMQKSMM-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.31
Rot. Bonds3

About 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid

2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (PubChem CID 79188651) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
PubChem CID79188651
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
SMILESCC1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1C
InChIInChI=1S/C13H16ClNO4S/c1-8-6-15(7-9(8)2)20(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17)
InChIKeyXEELDWJIMQKSMM-UHFFFAOYSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2-fluorobenzoic acid
CID 79188553
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
CID 30053258
2-chloro-5-(3-ethyl-3-hydroxyazetidin-1-yl)sulfonylbenzoic acid
CID 107215656
3-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79189026
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
2-chloro-4-[(3R,5S)-3,5-difluoropiperidin-1-yl]sulfonylbenzoic acid
CID 167775188
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-fluorobenzoic acid
CID 43078608
5-(2,6-dimethylmorpholin-4-yl)sulfonyl-2-iodobenzoic acid
CID 103962174
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9180321
2-chloro-5-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281524

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid (CID 79188651) is 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is CC1CN(S(=O)(=O)c2ccc(Cl)c(C(=O)O)c2)CC1C.
What is the InChIKey of 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
The InChIKey is XEELDWJIMQKSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8-6-15(7-9(8)2)20(18,19)10-3-4-12(14)11(5-10)13(16)17/h3-5,8-9H,6-7H2,1-2H3,(H,16,17).
What are the key properties of 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid?
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid has a molecular weight of 317.79 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 79188651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).