N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine

C16H24ClNO2S — CID 104589740

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine
SMILESCC1CCCC(CNCc2c(Cl)cccc2S(C)(=O)=O)C1
InChIInChI=1S/C16H24ClNO2S/c1-12-5-3-6-13(9-12)10-18-11-14-15(17)7-4-8-16(14)21(2,19)20/h4,7-8,12-13,18H,3,5-6,9-11H2,1-2H3
InChIKeyZUBXWKOYHOHNGK-UHFFFAOYSA-N
MW329.89 g/mol
LogP3.66
Rot. Bonds5

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine (PubChem CID 104589740) has the molecular formula C16H24ClNO2S and a molecular weight of 329.89 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine
PubChem CID104589740
Molecular FormulaC16H24ClNO2S
Molecular Weight329.89 g/mol
Exact Mass329.12
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine
SMILESCC1CCCC(CNCc2c(Cl)cccc2S(C)(=O)=O)C1
InChIInChI=1S/C16H24ClNO2S/c1-12-5-3-6-13(9-12)10-18-11-14-15(17)7-4-8-16(14)21(2,19)20/h4,7-8,12-13,18H,3,5-6,9-11H2,1-2H3
InChIKeyZUBXWKOYHOHNGK-UHFFFAOYSA-N
XLogP3.66
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.89
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine (CID 104589740) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine is CC1CCCC(CNCc2c(Cl)cccc2S(C)(=O)=O)C1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine?
The InChIKey is ZUBXWKOYHOHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO2S/c1-12-5-3-6-13(9-12)10-18-11-14-15(17)7-4-8-16(14)21(2,19)20/h4,7-8,12-13,18H,3,5-6,9-11H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine has a molecular weight of 329.89 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine is sourced from PubChem (CID 104589740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).