2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid

C14H16N2O4S — CID 78979719

IUPAC2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H16N2O4S/c15-10-12-1-3-13(4-2-12)21(19,20)16-7-5-11(6-8-16)9-14(17)18/h1-4,11H,5-9H2,(H,17,18)
InChIKeyLLPQCZNQOWAQDR-UHFFFAOYSA-N
MW308.36 g/mol
LogP1.43
Rot. Bonds4

About 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid

2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid (PubChem CID 78979719) has the molecular formula C14H16N2O4S and a molecular weight of 308.36 g/mol. Its IUPAC name is 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
PubChem CID78979719
Molecular FormulaC14H16N2O4S
Molecular Weight308.36 g/mol
Exact Mass308.08
IUPAC Name2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cc1
InChIInChI=1S/C14H16N2O4S/c15-10-12-1-3-13(4-2-12)21(19,20)16-7-5-11(6-8-16)9-14(17)18/h1-4,11H,5-9H2,(H,17,18)
InChIKeyLLPQCZNQOWAQDR-UHFFFAOYSA-N
XLogP1.43
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(2-cyclopentylacetyl)piperazin-1-yl]sulfonylbenzonitrile
CID 27329941
1-(4-cyanophenyl)sulfonyl-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 33456378
[1-(4-cyanophenyl)sulfonylpiperidin-4-yl] carbamate
CID 175545584
2-[1-(4-cyanobenzoyl)piperidin-4-yl]acetic acid
CID 78980423
4-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzonitrile
CID 47065260
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
tert-butyl 4-[3-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]propyl]piperidine-1-carboxylate
CID 142200925
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
N-butan-2-yl-1-(4-cyanophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 134006146
4-[4-(4-methylpiperidin-1-yl)piperidin-1-yl]sulfonylbenzonitrile
CID 118308396
4-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)sulfonylphenyl]benzonitrile
CID 143369390
1-(4-cyanophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26689303

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid (CID 78979719) is 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid is N#Cc1ccc(S(=O)(=O)N2CCC(CC(=O)O)CC2)cc1.
What is the InChIKey of 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid?
The InChIKey is LLPQCZNQOWAQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4S/c15-10-12-1-3-13(4-2-12)21(19,20)16-7-5-11(6-8-16)9-14(17)18/h1-4,11H,5-9H2,(H,17,18).
What are the key properties of 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid?
2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid has a molecular weight of 308.36 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-cyanophenyl)sulfonylpiperidin-4-yl]acetic acid is sourced from PubChem (CID 78979719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).