1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid

C14H20N2O4S — CID 120605790

IUPAC1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCN(C)c1cccc(S(=O)(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-15(2)12-6-3-7-13(9-12)21(19,20)16-8-4-5-11(10-16)14(17)18/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,18)
InChIKeyZWJHEDWGCDYMJS-UHFFFAOYSA-N
MW312.39 g/mol
LogP1.24
Rot. Bonds4

About 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid

1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid (PubChem CID 120605790) has the molecular formula C14H20N2O4S and a molecular weight of 312.39 g/mol. Its IUPAC name is 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
PubChem CID120605790
Molecular FormulaC14H20N2O4S
Molecular Weight312.39 g/mol
Exact Mass312.11
IUPAC Name1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid
SMILESCN(C)c1cccc(S(=O)(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C14H20N2O4S/c1-15(2)12-6-3-7-13(9-12)21(19,20)16-8-4-5-11(10-16)14(17)18/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,18)
InChIKeyZWJHEDWGCDYMJS-UHFFFAOYSA-N
XLogP1.24
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-(3-methylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 42257645
(3R)-1-(3-fluorophenyl)sulfonylpiperidine-3-carboxylic acid
CID 40639359
(3R)-1-[3-(methoxymethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 136580990
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
(2R,3R)-1-[3-(dimethylamino)phenyl]sulfonyl-2-methylpiperidine-3-carboxylic acid
CID 122104913
1-(4-phenylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 69368579
[1-(3-methylphenyl)sulfonylpiperidin-3-yl]-phenylmethanone
CID 110394558
1-(3-chlorophenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 63030624
(3S)-1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 124625888
1-(4-sulfamoylphenyl)sulfonylpiperidine-3-carboxylic acid
CID 23607546
(3S)-1-(3-cyanophenyl)sulfonyl-N,N-dimethylpiperidine-3-carboxamide
CID 94801085
1-(3-ethylphenyl)sulfonylpyrrolidine-3-carboxylic acid;hydrochloride
CID 120716574

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid (CID 120605790) is 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid is CN(C)c1cccc(S(=O)(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid?
The InChIKey is ZWJHEDWGCDYMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S/c1-15(2)12-6-3-7-13(9-12)21(19,20)16-8-4-5-11(10-16)14(17)18/h3,6-7,9,11H,4-5,8,10H2,1-2H3,(H,17,18).
What are the key properties of 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid?
1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid has a molecular weight of 312.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)phenyl]sulfonylpiperidine-3-carboxylic acid is sourced from PubChem (CID 120605790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).