N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide

C14H20N2O3S2 — CID 900780

IUPACN-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H20N2O3S2/c1-20-13-6-4-3-5-12(13)15-14(17)11-7-9-16(10-8-11)21(2,18)19/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKeyZOCUBUURVFNNKD-UHFFFAOYSA-N
MW328.46 g/mol
LogP2.02
Rot. Bonds4

About N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide

N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide (PubChem CID 900780) has the molecular formula C14H20N2O3S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
PubChem CID900780
Molecular FormulaC14H20N2O3S2
Molecular Weight328.46 g/mol
Exact Mass328.09
IUPAC NameN-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
SMILESCSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C14H20N2O3S2/c1-20-13-6-4-3-5-12(13)15-14(17)11-7-9-16(10-8-11)21(2,18)19/h3-6,11H,7-10H2,1-2H3,(H,15,17)
InChIKeyZOCUBUURVFNNKD-UHFFFAOYSA-N
XLogP2.02
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide (CID 900780) is N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide is CSc1ccccc1NC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
The InChIKey is ZOCUBUURVFNNKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3S2/c1-20-13-6-4-3-5-12(13)15-14(17)11-7-9-16(10-8-11)21(2,18)19/h3-6,11H,7-10H2,1-2H3,(H,15,17).
What are the key properties of N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide?
N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide has a molecular weight of 328.46 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylsulfanylphenyl)-1-methylsulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 900780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).