N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

C14H20ClNO2S2 — CID 104589816

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2c(Cl)cccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H20ClNO2S2/c1-19-11-7-6-10(8-11)16-9-12-13(15)4-3-5-14(12)20(2,17)18/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyHUCAOYHBVFAYNW-UHFFFAOYSA-N
MW333.91 g/mol
LogP3.12
Rot. Bonds5

About N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (PubChem CID 104589816) has the molecular formula C14H20ClNO2S2 and a molecular weight of 333.91 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
PubChem CID104589816
Molecular FormulaC14H20ClNO2S2
Molecular Weight333.91 g/mol
Exact Mass333.06
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
SMILESCSC1CCC(NCc2c(Cl)cccc2S(C)(=O)=O)C1
InChIInChI=1S/C14H20ClNO2S2/c1-19-11-7-6-10(8-11)16-9-12-13(15)4-3-5-14(12)20(2,17)18/h3-5,10-11,16H,6-9H2,1-2H3
InChIKeyHUCAOYHBVFAYNW-UHFFFAOYSA-N
XLogP3.12
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.91
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 104589822
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]cyclohexan-1-ol
CID 83170359
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 83168460
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
CID 83167961
N-[(2,6-dichlorophenyl)methyl]-3,4-dimethylcyclohexan-1-amine
CID 64741298
N-[(2,3-difluorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701474
N-[(2,6-dimethylphenyl)methyl]-3-methylsulfanylcyclohexan-1-amine
CID 103908817
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 103701411
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine
CID 104589740

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine (CID 104589816) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is CSC1CCC(NCc2c(Cl)cccc2S(C)(=O)=O)C1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
The InChIKey is HUCAOYHBVFAYNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO2S2/c1-19-11-7-6-10(8-11)16-9-12-13(15)4-3-5-14(12)20(2,17)18/h3-5,10-11,16H,6-9H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine has a molecular weight of 333.91 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 104589816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).