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

C22H37NO3S — CID 141091683

IUPAC6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine
SMILESNCCCCCCOCCCCc1cccc(S(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C22H37NO3S/c23-16-7-1-2-8-17-26-18-9-6-11-20-12-10-15-22(19-20)27(24,25)21-13-4-3-5-14-21/h10,12,15,19,21H,1-9,11,13-14,16-18,23H2
InChIKeyXLTZSHKXCFYMFV-UHFFFAOYSA-N
MW395.61 g/mol
LogP4.65
Rot. Bonds13

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

6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine (PubChem CID 141091683) has the molecular formula C22H37NO3S and a molecular weight of 395.61 g/mol. Its IUPAC name is 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine.

Molecular Properties

Compound Name6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine
PubChem CID141091683
Molecular FormulaC22H37NO3S
Molecular Weight395.61 g/mol
Exact Mass395.25
IUPAC Name6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine
SMILESNCCCCCCOCCCCc1cccc(S(=O)(=O)C2CCCCC2)c1
InChIInChI=1S/C22H37NO3S/c23-16-7-1-2-8-17-26-18-9-6-11-20-12-10-15-22(19-20)27(24,25)21-13-4-3-5-14-21/h10,12,15,19,21H,1-9,11,13-14,16-18,23H2
InChIKeyXLTZSHKXCFYMFV-UHFFFAOYSA-N
XLogP4.65
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.61
LogP ≤ 54.65
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-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine?
The IUPAC name of 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine (CID 141091683) is 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine.
What is the SMILES notation for 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine?
The canonical SMILES for 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine is NCCCCCCOCCCCc1cccc(S(=O)(=O)C2CCCCC2)c1.
What is the InChIKey of 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine?
The InChIKey is XLTZSHKXCFYMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37NO3S/c23-16-7-1-2-8-17-26-18-9-6-11-20-12-10-15-22(19-20)27(24,25)21-13-4-3-5-14-21/h10,12,15,19,21H,1-9,11,13-14,16-18,23H2.
What are the key properties of 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine?
6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine has a molecular weight of 395.61 g/mol, XLogP of 4.65, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(3-cyclohexylsulfonylphenyl)butoxy]hexan-1-amine is sourced from PubChem (CID 141091683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).