N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide

C16H24N2O3S — CID 4985561

IUPACN-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13-5-7-14(8-6-13)9-10-17-16(19)15-4-3-11-18(12-15)22(2,20)21/h5-8,15H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyYRXLVXLNRQYZND-UHFFFAOYSA-N
MW324.45 g/mol
LogP1.33
Rot. Bonds5

About N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 4985561) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID4985561
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC NameN-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C16H24N2O3S/c1-13-5-7-14(8-6-13)9-10-17-16(19)15-4-3-11-18(12-15)22(2,20)21/h5-8,15H,3-4,9-12H2,1-2H3,(H,17,19)
InChIKeyYRXLVXLNRQYZND-UHFFFAOYSA-N
XLogP1.33
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 4985561) is N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide is Cc1ccc(CCNC(=O)C2CCCN(S(C)(=O)=O)C2)cc1.
What is the InChIKey of N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is YRXLVXLNRQYZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-13-5-7-14(8-6-13)9-10-17-16(19)15-4-3-11-18(12-15)22(2,20)21/h5-8,15H,3-4,9-12H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 324.45 g/mol, XLogP of 1.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methylphenyl)ethyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 4985561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).