1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide

C18H22N3O3S+ — CID 5054302

IUPAC1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccc[nH+]1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(20-14-16-6-4-5-11-19-16)15-9-12-21(13-10-15)25(23,24)17-7-2-1-3-8-17/h1-8,11,15H,9-10,12-14H2,(H,20,22)/p+1
InChIKeyVFQXQOXQKGUNDR-UHFFFAOYSA-O
MW360.46 g/mol
LogP1.22
Rot. Bonds5

About 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide

1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide (PubChem CID 5054302) has the molecular formula C18H22N3O3S+ and a molecular weight of 360.46 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide
PubChem CID5054302
Molecular FormulaC18H22N3O3S+
Molecular Weight360.46 g/mol
Exact Mass360.14
IUPAC Name1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide
SMILESO=C(NCc1cccc[nH+]1)C1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(20-14-16-6-4-5-11-19-16)15-9-12-21(13-10-15)25(23,24)17-7-2-1-3-8-17/h1-8,11,15H,9-10,12-14H2,(H,20,22)/p+1
InChIKeyVFQXQOXQKGUNDR-UHFFFAOYSA-O
XLogP1.22
TPSA80.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 28561875
1-(benzenesulfonyl)-N-[[4-(phenoxymethyl)phenyl]methyl]piperidine-4-carboxamide
CID 39508472
1-(benzenesulfonyl)-N-[2-(ethylamino)-2-oxoethyl]piperidine-4-carboxamide
CID 18110259
1-(benzenesulfonyl)-N-(2-piperidin-1-ylethyl)piperidine-4-carboxamide
CID 55723344
N-benzyl-1-(3-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 113003936
1-(benzenesulfonyl)-N-[(3,4,5-trimethoxyphenyl)methyl]piperidine-4-carboxamide
CID 26444974
1-(benzenesulfonyl)-N-[(4-imidazol-1-ylphenyl)methyl]piperidine-4-carboxamide
CID 100645070
1-(benzenesulfonyl)-N-(3-phenoxypropyl)piperidine-4-carboxamide
CID 17478459
1-(4-bromophenyl)sulfonyl-N-[(2-chlorophenyl)methyl]piperidine-4-carboxamide
CID 1276465
1-(benzenesulfonyl)-N-[(1-phenyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)methyl]piperidine-4-carboxamide
CID 55863203
1-(benzenesulfonyl)-N-[(3-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 94002807
1-(benzenesulfonyl)-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 94108023

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide?
The IUPAC name of 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide (CID 5054302) is 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide?
The canonical SMILES for 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide is O=C(NCc1cccc[nH+]1)C1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide?
The InChIKey is VFQXQOXQKGUNDR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H21N3O3S/c22-18(20-14-16-6-4-5-11-19-16)15-9-12-21(13-10-15)25(23,24)17-7-2-1-3-8-17/h1-8,11,15H,9-10,12-14H2,(H,20,22)/p+1.
What are the key properties of 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide?
1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-N-(pyridin-1-ium-2-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 5054302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).