N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine

C22H27NO3S — CID 77407497

IUPACN-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
SMILESCC(NC1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H27NO3S/c1-15(17-6-10-22-19(13-17)11-12-26-22)23-20-7-3-18(14-20)16-4-8-21(9-5-16)27(2,24)25/h4-6,8-10,13,15,18,20,23H,3,7,11-12,14H2,1-2H3
InChIKeyYRXDYEQLGDPVOU-UHFFFAOYSA-N
MW385.53 g/mol
LogP4.01
Rot. Bonds5

About N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine

N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine (PubChem CID 77407497) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
PubChem CID77407497
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC NameN-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
SMILESCC(NC1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc2c(c1)CCO2
InChIInChI=1S/C22H27NO3S/c1-15(17-6-10-22-19(13-17)11-12-26-22)23-20-7-3-18(14-20)16-4-8-21(9-5-16)27(2,24)25/h4-6,8-10,13,15,18,20,23H,3,7,11-12,14H2,1-2H3
InChIKeyYRXDYEQLGDPVOU-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopropanamine
CID 43754666
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylcyclopentan-1-amine
CID 115714913
N-[1-(3-chloro-4-fluorophenyl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine
CID 75298644
(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]cyclohexanamine
CID 43756029
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethylpiperidin-4-amine
CID 61039770
N-[1-(4-methylsulfonylphenyl)ethyl]oxan-4-amine
CID 43609832
ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate
CID 68777027
4-[3-[1-(3,4-dihydroxyphenyl)ethylamino]cyclopentyl]-N-(2-hydroxyethyl)benzenesulfonamide
CID 90960564
3-(2,3-dihydro-1-benzofuran-5-yl)-N-propylcyclopentan-1-amine
CID 104544359
2,3-dihydro-1-benzofuran-5-yl-(4-methylsulfonylphenyl)methanone
CID 43338476
1-cyclohexyl-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethanamine
CID 62405191

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The IUPAC name of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine (CID 77407497) is N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine.
What is the SMILES notation for N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The canonical SMILES for N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine is CC(NC1CCC(c2ccc(S(C)(=O)=O)cc2)C1)c1ccc2c(c1)CCO2.
What is the InChIKey of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
The InChIKey is YRXDYEQLGDPVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-15(17-6-10-22-19(13-17)11-12-26-22)23-20-7-3-18(14-20)16-4-8-21(9-5-16)27(2,24)25/h4-6,8-10,13,15,18,20,23H,3,7,11-12,14H2,1-2H3.
What are the key properties of N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine?
N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine has a molecular weight of 385.53 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-(4-methylsulfonylphenyl)cyclopentan-1-amine is sourced from PubChem (CID 77407497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).