N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide

C18H28N2O3S — CID 5051644

IUPACN-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCc2cccc(C)c2)C1
InChIInChI=1S/C18H28N2O3S/c1-3-12-24(22,23)20-11-5-8-17(14-20)18(21)19-10-9-16-7-4-6-15(2)13-16/h4,6-7,13,17H,3,5,8-12,14H2,1-2H3,(H,19,21)
InChIKeyWMWKPYHLBSERJS-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.11
Rot. Bonds7

About N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide

N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide (PubChem CID 5051644) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
PubChem CID5051644
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC NameN-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide
SMILESCCCS(=O)(=O)N1CCCC(C(=O)NCCc2cccc(C)c2)C1
InChIInChI=1S/C18H28N2O3S/c1-3-12-24(22,23)20-11-5-8-17(14-20)18(21)19-10-9-16-7-4-6-15(2)13-16/h4,6-7,13,17H,3,5,8-12,14H2,1-2H3,(H,19,21)
InChIKeyWMWKPYHLBSERJS-UHFFFAOYSA-N
XLogP2.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide (CID 5051644) is N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide is CCCS(=O)(=O)N1CCCC(C(=O)NCCc2cccc(C)c2)C1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
The InChIKey is WMWKPYHLBSERJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-3-12-24(22,23)20-11-5-8-17(14-20)18(21)19-10-9-16-7-4-6-15(2)13-16/h4,6-7,13,17H,3,5,8-12,14H2,1-2H3,(H,19,21).
What are the key properties of N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide?
N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-1-propylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 5051644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).