1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide

C21H34N3O3S+ — CID 4076674

IUPAC1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC[NH+]3CCCCC3)C2)cc1
InChIInChI=1S/C21H33N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-16-5-7-19(17-24)21(25)22-12-6-15-23-13-3-2-4-14-23/h8-11,19H,2-7,12-17H2,1H3,(H,22,25)/p+1
InChIKeyOUSXANDKVXGBAQ-UHFFFAOYSA-O
MW408.59 g/mol
LogP0.97
Rot. Bonds7

About 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide

1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 4076674) has the molecular formula C21H34N3O3S+ and a molecular weight of 408.59 g/mol. Its IUPAC name is 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
PubChem CID4076674
Molecular FormulaC21H34N3O3S+
Molecular Weight408.59 g/mol
Exact Mass408.23
IUPAC Name1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC[NH+]3CCCCC3)C2)cc1
InChIInChI=1S/C21H33N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-16-5-7-19(17-24)21(25)22-12-6-15-23-13-3-2-4-14-23/h8-11,19H,2-7,12-17H2,1H3,(H,22,25)/p+1
InChIKeyOUSXANDKVXGBAQ-UHFFFAOYSA-O
XLogP0.97
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.59
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
CID 124626205
N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
1-(benzenesulfonyl)-N-[3-(4-methylphenyl)propyl]piperidine-3-carboxamide
CID 133167768
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
N-[3-(4-hydroxyphenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 86973039
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061
(3R)-N-[2-(4-methylphenoxy)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 95056916
(3R)-1-(4-fluorophenyl)sulfonyl-N-[3-[(2S)-2-methylpiperidin-1-ium-1-yl]propyl]piperidine-3-carboxamide
CID 9473978

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide (CID 4076674) is 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCCC[NH+]3CCCCC3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide?
The InChIKey is OUSXANDKVXGBAQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H33N3O3S/c1-18-8-10-20(11-9-18)28(26,27)24-16-5-7-19(17-24)21(25)22-12-6-15-23-13-3-2-4-14-23/h8-11,19H,2-7,12-17H2,1H3,(H,22,25)/p+1.
What are the key properties of 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide?
1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 408.59 g/mol, XLogP of 0.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 4076674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).