6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine

C21H35NO3S — CID 141091685

IUPAC6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine
SMILESNCCCCCCOCCCCc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO3S/c22-15-6-1-2-7-16-25-17-8-5-10-19-11-9-14-21(18-19)26(23,24)20-12-3-4-13-20/h9,11,14,18,20H,1-8,10,12-13,15-17,22H2
InChIKeyBXJKWTNSBAHWSZ-UHFFFAOYSA-N
MW381.58 g/mol
LogP4.26
Rot. Bonds13

About 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine

6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine (PubChem CID 141091685) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine.

Molecular Properties

Compound Name6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine
PubChem CID141091685
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine
SMILESNCCCCCCOCCCCc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO3S/c22-15-6-1-2-7-16-25-17-8-5-10-19-11-9-14-21(18-19)26(23,24)20-12-3-4-13-20/h9,11,14,18,20H,1-8,10,12-13,15-17,22H2
InChIKeyBXJKWTNSBAHWSZ-UHFFFAOYSA-N
XLogP4.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.58
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
The IUPAC name of 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine (CID 141091685) is 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine.
What is the SMILES notation for 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
The canonical SMILES for 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine is NCCCCCCOCCCCc1cccc(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
The InChIKey is BXJKWTNSBAHWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3S/c22-15-6-1-2-7-16-25-17-8-5-10-19-11-9-14-21(18-19)26(23,24)20-12-3-4-13-20/h9,11,14,18,20H,1-8,10,12-13,15-17,22H2.
What are the key properties of 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine has a molecular weight of 381.58 g/mol, XLogP of 4.26, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine is sourced from PubChem (CID 141091685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).