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

C28H41NO3S — CID 69119361

IUPACN-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine
SMILESO=S(=O)(c1cccc(CCCCOCCCCCCNCc2ccccc2)c1)C1CCCC1
InChIInChI=1S/C28H41NO3S/c30-33(31,27-17-6-7-18-27)28-19-12-16-25(23-28)13-8-11-22-32-21-10-2-1-9-20-29-24-26-14-4-3-5-15-26/h3-5,12,14-16,19,23,27,29H,1-2,6-11,13,17-18,20-22,24H2
InChIKeyVIEYOTMJTLNTQE-UHFFFAOYSA-N
MW471.71 g/mol
LogP6.09
Rot. Bonds16

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

N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine (PubChem CID 69119361) has the molecular formula C28H41NO3S and a molecular weight of 471.71 g/mol. Its IUPAC name is N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine.

Molecular Properties

Compound NameN-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine
PubChem CID69119361
Molecular FormulaC28H41NO3S
Molecular Weight471.71 g/mol
Exact Mass471.28
IUPAC NameN-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine
SMILESO=S(=O)(c1cccc(CCCCOCCCCCCNCc2ccccc2)c1)C1CCCC1
InChIInChI=1S/C28H41NO3S/c30-33(31,27-17-6-7-18-27)28-19-12-16-25(23-28)13-8-11-22-32-21-10-2-1-9-20-29-24-26-14-4-3-5-15-26/h3-5,12,14-16,19,23,27,29H,1-2,6-11,13,17-18,20-22,24H2
InChIKeyVIEYOTMJTLNTQE-UHFFFAOYSA-N
XLogP6.09
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.71
LogP ≤ 56.09
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 N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
The IUPAC name of N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine (CID 69119361) is N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine.
What is the SMILES notation for N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
The canonical SMILES for N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine is O=S(=O)(c1cccc(CCCCOCCCCCCNCc2ccccc2)c1)C1CCCC1.
What is the InChIKey of N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
The InChIKey is VIEYOTMJTLNTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41NO3S/c30-33(31,27-17-6-7-18-27)28-19-12-16-25(23-28)13-8-11-22-32-21-10-2-1-9-20-29-24-26-14-4-3-5-15-26/h3-5,12,14-16,19,23,27,29H,1-2,6-11,13,17-18,20-22,24H2.
What are the key properties of N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine?
N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine has a molecular weight of 471.71 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-6-[4-(3-cyclopentylsulfonylphenyl)butoxy]hexan-1-amine is sourced from PubChem (CID 69119361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).