6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine

C21H36N2O3S — CID 67455293

IUPAC6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine
SMILESCN(CCOCCCCCCN)Cc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H36N2O3S/c1-23(14-16-26-15-7-3-2-6-13-22)18-19-9-8-12-21(17-19)27(24,25)20-10-4-5-11-20/h8-9,12,17,20H,2-7,10-11,13-16,18,22H2,1H3
InChIKeyHCSPZKBQQOEBTQ-UHFFFAOYSA-N
MW396.60 g/mol
LogP3.37
Rot. Bonds13

About 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine

6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine (PubChem CID 67455293) has the molecular formula C21H36N2O3S and a molecular weight of 396.60 g/mol. Its IUPAC name is 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine.

Molecular Properties

Compound Name6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine
PubChem CID67455293
Molecular FormulaC21H36N2O3S
Molecular Weight396.60 g/mol
Exact Mass396.24
IUPAC Name6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine
SMILESCN(CCOCCCCCCN)Cc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H36N2O3S/c1-23(14-16-26-15-7-3-2-6-13-22)18-19-9-8-12-21(17-19)27(24,25)20-10-4-5-11-20/h8-9,12,17,20H,2-7,10-11,13-16,18,22H2,1H3
InChIKeyHCSPZKBQQOEBTQ-UHFFFAOYSA-N
XLogP3.37
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.60
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
The IUPAC name of 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine (CID 67455293) is 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine.
What is the SMILES notation for 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
The canonical SMILES for 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine is CN(CCOCCCCCCN)Cc1cccc(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
The InChIKey is HCSPZKBQQOEBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N2O3S/c1-23(14-16-26-15-7-3-2-6-13-22)18-19-9-8-12-21(17-19)27(24,25)20-10-4-5-11-20/h8-9,12,17,20H,2-7,10-11,13-16,18,22H2,1H3.
What are the key properties of 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine?
6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine has a molecular weight of 396.60 g/mol, XLogP of 3.37, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(3-cyclopentylsulfonylphenyl)methyl-methylamino]ethoxy]hexan-1-amine is sourced from PubChem (CID 67455293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).