2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid

C14H18ClNO4S — CID 30053258

IUPAC2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-4-3-5-10(2)16(9)21(19,20)11-6-7-13(15)12(8-11)14(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)/t9-,10+
InChIKeyJRGYBPJMNJYOHG-AOOOYVTPSA-N
MW331.82 g/mol
LogP2.99
Rot. Bonds3

About 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid

2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid (PubChem CID 30053258) has the molecular formula C14H18ClNO4S and a molecular weight of 331.82 g/mol. Its IUPAC name is 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
PubChem CID30053258
Molecular FormulaC14H18ClNO4S
Molecular Weight331.82 g/mol
Exact Mass331.06
IUPAC Name2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid
SMILESC[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1
InChIInChI=1S/C14H18ClNO4S/c1-9-4-3-5-10(2)16(9)21(19,20)11-6-7-13(15)12(8-11)14(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)/t9-,10+
InChIKeyJRGYBPJMNJYOHG-AOOOYVTPSA-N
XLogP2.99
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.82
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
[2-chloro-4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]methanol
CID 107090598
2-chloro-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 22012946
1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 3127957
(2R,6S)-1-(benzenesulfonyl)-2,6-dimethylpiperidine
CID 726586
4-(2,6-dimethylpiperidin-1-yl)sulfonylaniline
CID 2920428
2-chloro-5-[(2-methylcyclopentyl)sulfamoyl]benzoic acid
CID 63281524
[(2R)-1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-oxopropan-2-yl] 2-chloro-5-piperidin-1-ylsulfonylbenzoate
CID 25401126
2-chloro-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)benzoic acid
CID 66391343
4-(2,6-dimethylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxylic acid
CID 43208784
4-(2,6-dimethylpiperidin-1-yl)sulfonylthiophene-2-carboxylic acid
CID 63616973
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonyl-2-methylbenzenecarbothioamide
CID 106920409

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
The IUPAC name of 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid (CID 30053258) is 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid.
What is the SMILES notation for 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
The canonical SMILES for 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid is C[C@@H]1CCC[C@H](C)N1S(=O)(=O)c1ccc(Cl)c(C(=O)O)c1.
What is the InChIKey of 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
The InChIKey is JRGYBPJMNJYOHG-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H18ClNO4S/c1-9-4-3-5-10(2)16(9)21(19,20)11-6-7-13(15)12(8-11)14(17)18/h6-10H,3-5H2,1-2H3,(H,17,18)/t9-,10+.
What are the key properties of 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid?
2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid has a molecular weight of 331.82 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2S,6R)-2,6-dimethylpiperidin-1-yl]sulfonylbenzoic acid is sourced from PubChem (CID 30053258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).