[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone

C21H32N2O3S — CID 119517880

IUPAC[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(C(C)N)CC3)CCCC2)c1
InChIInChI=1S/C21H32N2O3S/c1-15-6-7-16(2)19(14-15)27(25,26)21(10-4-5-11-21)20(24)23-12-8-18(9-13-23)17(3)22/h6-7,14,17-18H,4-5,8-13,22H2,1-3H3
InChIKeyKRRSCYNYAJEQDV-UHFFFAOYSA-N
MW392.57 g/mol
LogP2.98
Rot. Bonds4

About [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone

[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone (PubChem CID 119517880) has the molecular formula C21H32N2O3S and a molecular weight of 392.57 g/mol. Its IUPAC name is [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone.

Molecular Properties

Compound Name[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
PubChem CID119517880
Molecular FormulaC21H32N2O3S
Molecular Weight392.57 g/mol
Exact Mass392.21
IUPAC Name[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(C(C)N)CC3)CCCC2)c1
InChIInChI=1S/C21H32N2O3S/c1-15-6-7-16(2)19(14-15)27(25,26)21(10-4-5-11-21)20(24)23-12-8-18(9-13-23)17(3)22/h6-7,14,17-18H,4-5,8-13,22H2,1-3H3
InChIKeyKRRSCYNYAJEQDV-UHFFFAOYSA-N
XLogP2.98
TPSA80.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.57
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
The IUPAC name of [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone (CID 119517880) is [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone.
What is the SMILES notation for [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
The canonical SMILES for [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(C(C)N)CC3)CCCC2)c1.
What is the InChIKey of [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
The InChIKey is KRRSCYNYAJEQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O3S/c1-15-6-7-16(2)19(14-15)27(25,26)21(10-4-5-11-21)20(24)23-12-8-18(9-13-23)17(3)22/h6-7,14,17-18H,4-5,8-13,22H2,1-3H3.
What are the key properties of [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone?
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone has a molecular weight of 392.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone is sourced from PubChem (CID 119517880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).