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

C15H22ClNO2S2 — CID 104589822

IUPACN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
SMILESCCSC1CCC(NCc2c(Cl)cccc2S(C)(=O)=O)C1
InChIInChI=1S/C15H22ClNO2S2/c1-3-20-12-8-7-11(9-12)17-10-13-14(16)5-4-6-15(13)21(2,18)19/h4-6,11-12,17H,3,7-10H2,1-2H3
InChIKeySKLPQOSILCKZMW-UHFFFAOYSA-N
MW347.93 g/mol
LogP3.51
Rot. Bonds6

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

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine (PubChem CID 104589822) has the molecular formula C15H22ClNO2S2 and a molecular weight of 347.93 g/mol. Its IUPAC name is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
PubChem CID104589822
Molecular FormulaC15H22ClNO2S2
Molecular Weight347.93 g/mol
Exact Mass347.08
IUPAC NameN-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
SMILESCCSC1CCC(NCc2c(Cl)cccc2S(C)(=O)=O)C1
InChIInChI=1S/C15H22ClNO2S2/c1-3-20-12-8-7-11(9-12)17-10-13-14(16)5-4-6-15(13)21(2,18)19/h4-6,11-12,17H,3,7-10H2,1-2H3
InChIKeySKLPQOSILCKZMW-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.93
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-methylsulfanylcyclopentan-1-amine
CID 104589816
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]cyclohexan-1-ol
CID 83170359
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dicyclopropylethanamine
CID 83169561
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 83168460
3-[(2-chloro-6-methylsulfonylphenyl)methylamino]-N-cyclopropylpropanamide
CID 83167961
(1S)-N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopentylethanamine
CID 83170840
N-[(4-bromo-2-chlorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 114122903
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-cyclopropylethanamine
CID 83169876
N-[(4-chloro-3-fluorophenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine
CID 113243621
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-N'-cyclopropyl-N'-ethylethane-1,2-diamine
CID 104589757
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-1-(3-methylcyclohexyl)methanamine
CID 104589740
3-ethylsulfanyl-N-(furan-2-ylmethyl)cyclopentan-1-amine
CID 115656792

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine (CID 104589822) is N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine is CCSC1CCC(NCc2c(Cl)cccc2S(C)(=O)=O)C1.
What is the InChIKey of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
The InChIKey is SKLPQOSILCKZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S2/c1-3-20-12-8-7-11(9-12)17-10-13-14(16)5-4-6-15(13)21(2,18)19/h4-6,11-12,17H,3,7-10H2,1-2H3.
What are the key properties of N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine?
N-[(2-chloro-6-methylsulfonylphenyl)methyl]-3-ethylsulfanylcyclopentan-1-amine has a molecular weight of 347.93 g/mol, XLogP of 3.51, 6 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-ethylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 104589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).