(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide

C20H31N3O3S — CID 124626205

IUPAC(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCCC3)C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-15-4-6-18(16-23)20(24)21-11-5-14-22-12-2-3-13-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyYBLIILLLYQUYIB-SFHVURJKSA-N
MW393.55 g/mol
LogP2.00
Rot. Bonds7

About (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide

(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (PubChem CID 124626205) has the molecular formula C20H31N3O3S and a molecular weight of 393.55 g/mol. Its IUPAC name is (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
PubChem CID124626205
Molecular FormulaC20H31N3O3S
Molecular Weight393.55 g/mol
Exact Mass393.21
IUPAC Name(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide
SMILESCc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCCC3)C2)cc1
InChIInChI=1S/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-15-4-6-18(16-23)20(24)21-11-5-14-22-12-2-3-13-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)/t18-/m0/s1
InChIKeyYBLIILLLYQUYIB-SFHVURJKSA-N
XLogP2.00
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(methylamino)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119431683
N-[3-(azepan-1-yl)propyl]-1-(benzenesulfonyl)piperidine-3-carboxamide
CID 133167771
(3S)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073544
N-(3-methoxypropyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3156754
N-(2-aminoethyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 119383671
(3S)-N-(3-methylbutyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 1081589
(3R)-N-[2-(dimethylamino)ethyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156195
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
1-(4-methylphenyl)sulfonyl-N-(3-piperidin-1-ium-1-ylpropyl)piperidine-3-carboxamide
CID 4076674
1-(4-methylphenyl)sulfonyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]piperidine-4-carboxamide
CID 100650018
N-[3-(4-fluorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168061

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide (CID 124626205) is (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is Cc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)NCCCN3CCCC3)C2)cc1.
What is the InChIKey of (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
The InChIKey is YBLIILLLYQUYIB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H31N3O3S/c1-17-7-9-19(10-8-17)27(25,26)23-15-4-6-18(16-23)20(24)21-11-5-14-22-12-2-3-13-22/h7-10,18H,2-6,11-16H2,1H3,(H,21,24)/t18-/m0/s1.
What are the key properties of (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide?
(3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide has a molecular weight of 393.55 g/mol, XLogP of 2.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-methylphenyl)sulfonyl-N-(3-pyrrolidin-1-ylpropyl)piperidine-3-carboxamide is sourced from PubChem (CID 124626205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).