N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide

C16H22N2O2S — CID 18104543

IUPACN-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide
SMILESCSc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H22N2O2S/c1-21-14-9-5-8-13(10-14)18-15(19)11-17-16(20)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,17,20)(H,18,19)
InChIKeyXUBKCZNRGLOKAO-UHFFFAOYSA-N
MW306.43 g/mol
LogP3.04
Rot. Bonds5

About N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide

N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide (PubChem CID 18104543) has the molecular formula C16H22N2O2S and a molecular weight of 306.43 g/mol. Its IUPAC name is N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide
PubChem CID18104543
Molecular FormulaC16H22N2O2S
Molecular Weight306.43 g/mol
Exact Mass306.14
IUPAC NameN-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide
SMILESCSc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1
InChIInChI=1S/C16H22N2O2S/c1-21-14-9-5-8-13(10-14)18-15(19)11-17-16(20)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,17,20)(H,18,19)
InChIKeyXUBKCZNRGLOKAO-UHFFFAOYSA-N
XLogP3.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.43
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide (CID 18104543) is N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide is CSc1cccc(NC(=O)CNC(=O)C2CCCCC2)c1.
What is the InChIKey of N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide?
The InChIKey is XUBKCZNRGLOKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2S/c1-21-14-9-5-8-13(10-14)18-15(19)11-17-16(20)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7,11H2,1H3,(H,17,20)(H,18,19).
What are the key properties of N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide?
N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide has a molecular weight of 306.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylsulfanylanilino)-2-oxoethyl]cyclohexanecarboxamide is sourced from PubChem (CID 18104543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).