N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine

C20H23ClFNO2S — CID 75298644

IUPACN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
SMILESCC(NC1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClFNO2S/c1-13(15-6-10-20(22)19(21)12-15)23-17-7-3-16(11-17)14-4-8-18(9-5-14)26(2,24)25/h4-6,8-10,12-13,16-17,23H,3,7,11H2,1-2H3
InChIKeyQGXZPZGPECINHZ-UHFFFAOYSA-N
MW395.93 g/mol
LogP4.87
Rot. Bonds5

About N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine

N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine (PubChem CID 75298644) has the molecular formula C20H23ClFNO2S and a molecular weight of 395.93 g/mol. Its IUPAC name is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
PubChem CID75298644
Molecular FormulaC20H23ClFNO2S
Molecular Weight395.93 g/mol
Exact Mass395.11
IUPAC NameN-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
SMILESCC(NC1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H23ClFNO2S/c1-13(15-6-10-20(22)19(21)12-15)23-17-7-3-16(11-17)14-4-8-18(9-5-14)26(2,24)25/h4-6,8-10,12-13,16-17,23H,3,7,11H2,1-2H3
InChIKeyQGXZPZGPECINHZ-UHFFFAOYSA-N
XLogP4.87
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.93
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-N-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 91241022
2-chloro-1-fluoro-4-[(2S)-1-[(3R)-3-(4-methylsulfonylphenyl)cyclopentyl]propan-2-yl]benzene
CID 159651416
(1S)-3-(4-methylsulfonylphenyl)-N-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]cyclopentan-1-amine
CID 90688734
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 77407497
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(2-methylsulfonylpyrimidin-5-yl)cyclopentan-1-amine
CID 77361988
1-[4-[1-(3-chloro-4-fluorophenyl)ethylamino]piperidin-1-yl]ethanone
CID 43745931
cis-(1S,3R)-N-[(1R)-1-(4-fluoro-3-methoxyphenyl)ethyl]-3-phenylcyclopentan-1-amine
CID 90768102
N-[1-(3-chloro-4-fluorophenyl)ethyl]oxolan-3-amine
CID 80717161
N-[1-(3-chloro-4-fluorophenyl)ethyl]-9-methyl-9-azabicyclo[3.3.1]nonan-3-amine
CID 65471798
4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90960564
3-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]cyclopentan-1-amine
CID 103786848
cis-(1S,3R)-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-(6-fluoro-3-pyridinyl)cyclopentan-1-amine
CID 86698384

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The IUPAC name of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine (CID 75298644) is N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine.
What is the SMILES notation for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The canonical SMILES for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine is CC(NC1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The InChIKey is QGXZPZGPECINHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClFNO2S/c1-13(15-6-10-20(22)19(21)12-15)23-17-7-3-16(11-17)14-4-8-18(9-5-14)26(2,24)25/h4-6,8-10,12-13,16-17,23H,3,7,11H2,1-2H3.
What are the key properties of N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine has a molecular weight of 395.93 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine is sourced from PubChem (CID 75298644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).