1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid

C14H18N2O5S — CID 45307785

IUPAC1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-15-13(17)10-5-7-11(8-6-10)22(20,21)16-9-3-2-4-12(16)14(18)19/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyBJVLOLVUEZOFSB-UHFFFAOYSA-N
MW326.37 g/mol
LogP0.67
Rot. Bonds4

About 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid

1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid (PubChem CID 45307785) has the molecular formula C14H18N2O5S and a molecular weight of 326.37 g/mol. Its IUPAC name is 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
PubChem CID45307785
Molecular FormulaC14H18N2O5S
Molecular Weight326.37 g/mol
Exact Mass326.09
IUPAC Name1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid
SMILESCNC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C14H18N2O5S/c1-15-13(17)10-5-7-11(8-6-10)22(20,21)16-9-3-2-4-12(16)14(18)19/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19)
InChIKeyBJVLOLVUEZOFSB-UHFFFAOYSA-N
XLogP0.67
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
N-methyl-4-[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]sulfonylbenzamide
CID 34100038
1-(4-phenylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 23381612
4-[2-(aminomethyl)pyrrolidin-1-yl]sulfonyl-N-methylbenzamide
CID 115312365
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
6-[[1-(benzenesulfonyl)piperidine-2-carbonyl]amino]-N-methylpyridine-3-carboxamide
CID 167955369
1-[1-(4-acetylphenyl)sulfonylpiperidin-2-yl]ethanone
CID 63845358
1-(4-bromophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 2765073
(2S)-1-(3,5-dimethylphenyl)sulfonylpiperidine-2-carboxylic acid
CID 66263682
2-[[4-(2-carboxypyrrolidin-1-yl)sulfonylbenzoyl]amino]pentanedioic acid
CID 1716
1-(3,4-difluorophenyl)sulfonylpiperidine-2-carboxylic acid
CID 43235907

Frequently Asked Questions

What is the IUPAC name of 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid (CID 45307785) is 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid is CNC(=O)c1ccc(S(=O)(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
The InChIKey is BJVLOLVUEZOFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O5S/c1-15-13(17)10-5-7-11(8-6-10)22(20,21)16-9-3-2-4-12(16)14(18)19/h5-8,12H,2-4,9H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid?
1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid has a molecular weight of 326.37 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(methylcarbamoyl)phenyl]sulfonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 45307785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).