1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide

C19H27N4O3S+ — CID 8531436

IUPAC1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)cc1
InChIInChI=1S/C19H26N4O3S/c20-15-16-3-5-18(6-4-16)27(25,26)23-12-7-17(8-13-23)19(24)21-9-14-22-10-1-2-11-22/h3-6,17H,1-2,7-14H2,(H,21,24)/p+1
InChIKeyQTHOAERDGGVFAH-UHFFFAOYSA-O
MW391.52 g/mol
LogP-0.25
Rot. Bonds6

About 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide

1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide (PubChem CID 8531436) has the molecular formula C19H27N4O3S+ and a molecular weight of 391.52 g/mol. Its IUPAC name is 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide
PubChem CID8531436
Molecular FormulaC19H27N4O3S+
Molecular Weight391.52 g/mol
Exact Mass391.18
IUPAC Name1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)cc1
InChIInChI=1S/C19H26N4O3S/c20-15-16-3-5-18(6-4-16)27(25,26)23-12-7-17(8-13-23)19(24)21-9-14-22-10-1-2-11-22/h3-6,17H,1-2,7-14H2,(H,21,24)/p+1
InChIKeyQTHOAERDGGVFAH-UHFFFAOYSA-O
XLogP-0.25
TPSA94.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-cyanophenyl)sulfonyl-N-[2-(diethylamino)ethyl]piperidine-4-carboxamide
CID 8865714
1-(4-cyanophenyl)sulfonyl-N-(3-methylbutyl)piperidine-4-carboxamide
CID 26689303
1-(4-cyanophenyl)sulfonyl-N-(cyclopropylmethyl)piperidine-4-carboxamide
CID 33456378
1-(4-cyanophenyl)sulfonyl-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 17488678
1-(4-cyanophenyl)sulfonyl-N-propan-2-ylpiperidine-4-carboxamide
CID 26273466
1-(4-cyanophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]piperidine-4-carboxamide
CID 9087861
N-(2-aminoethyl)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971084
1-(4-cyanophenyl)sulfonyl-N-[(2,5-dimethylfuran-3-yl)methyl]piperidine-4-carboxamide
CID 86950358
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-1-(4-cyanophenyl)sulfonylpiperidine-4-carboxamide
CID 55847105
N-(4-cyanophenyl)-1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carboxamide
CID 26687484
1-(4-cyanophenyl)sulfonyl-N-(2,6-dimethylphenyl)piperidine-4-carboxamide
CID 26692920
1-(4-tert-butylphenyl)sulfonyl-N-(4-cyanophenyl)piperidine-4-carboxamide
CID 26289870

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide (CID 8531436) is 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide is N#Cc1ccc(S(=O)(=O)N2CCC(C(=O)NCC[NH+]3CCCC3)CC2)cc1.
What is the InChIKey of 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide?
The InChIKey is QTHOAERDGGVFAH-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H26N4O3S/c20-15-16-3-5-18(6-4-16)27(25,26)23-12-7-17(8-13-23)19(24)21-9-14-22-10-1-2-11-22/h3-6,17H,1-2,7-14H2,(H,21,24)/p+1.
What are the key properties of 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide?
1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide has a molecular weight of 391.52 g/mol, XLogP of -0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)sulfonyl-N-(2-pyrrolidin-1-ium-1-ylethyl)piperidine-4-carboxamide is sourced from PubChem (CID 8531436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).