1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide

C16H22N2O3S2 — CID 24603608

IUPAC1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide
SMILESC=CCSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N2O3S2/c1-3-12-22-15-7-5-4-6-14(15)17-16(19)13-8-10-18(11-9-13)23(2,20)21/h3-7,13H,1,8-12H2,2H3,(H,17,19)
InChIKeyNTCMFAPLMSTZPK-UHFFFAOYSA-N
MW354.50 g/mol
LogP2.57
Rot. Bonds6

About 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide

1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide (PubChem CID 24603608) has the molecular formula C16H22N2O3S2 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide
PubChem CID24603608
Molecular FormulaC16H22N2O3S2
Molecular Weight354.50 g/mol
Exact Mass354.11
IUPAC Name1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide
SMILESC=CCSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H22N2O3S2/c1-3-12-22-15-7-5-4-6-14(15)17-16(19)13-8-10-18(11-9-13)23(2,20)21/h3-7,13H,1,8-12H2,2H3,(H,17,19)
InChIKeyNTCMFAPLMSTZPK-UHFFFAOYSA-N
XLogP2.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromophenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 2192347
1-(dimethylsulfamoyl)-N-(2-ethylsulfanylphenyl)piperidine-4-carboxamide
CID 99951546
N-[2-(dimethylamino)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 30875404
1-methylsulfonyl-N-[2-(piperidine-1-carbonyl)phenyl]piperidine-4-carboxamide
CID 43040978
(3S)-3-methyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945551
N-[2-(difluoromethoxy)phenyl]-1-methylsulfonylpiperidine-4-carboxamide
CID 51320655
(3R,5S)-3,5-dimethyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-1-carboxamide
CID 51945547
1-(4-fluorobenzoyl)-N-(2-prop-2-enylsulfanylphenyl)piperidine-3-carboxamide
CID 24535111
1-methylsulfonyl-N-(2-phenoxyphenyl)piperidine-4-carboxamide
CID 2991510
1-(benzenesulfonyl)-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]piperidine-4-carboxamide
CID 16609522
N-(2-ethylsulfanylphenyl)-1-(3-phenylpropylsulfonyl)piperidine-4-carboxamide
CID 28570527
N-(5-chloro-2-pyridinyl)-1-[2-oxo-2-(2-prop-2-enylsulfanylanilino)ethyl]piperidine-4-carboxamide
CID 55816126

Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide (CID 24603608) is 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide is C=CCSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide?
The InChIKey is NTCMFAPLMSTZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3S2/c1-3-12-22-15-7-5-4-6-14(15)17-16(19)13-8-10-18(11-9-13)23(2,20)21/h3-7,13H,1,8-12H2,2H3,(H,17,19).
What are the key properties of 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide?
1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide has a molecular weight of 354.50 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(2-prop-2-enylsulfanylphenyl)piperidine-4-carboxamide is sourced from PubChem (CID 24603608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).