7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine

C21H35NO3S — CID 141091692

IUPAC7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine
SMILESNCCCCCCCOCCCc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO3S/c22-15-6-2-1-3-7-16-25-17-9-11-19-10-8-14-21(18-19)26(23,24)20-12-4-5-13-20/h8,10,14,18,20H,1-7,9,11-13,15-17,22H2
InChIKeySMHCKRZXHFWAFQ-UHFFFAOYSA-N
MW381.58 g/mol
LogP4.26
Rot. Bonds13

About 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine

7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine (PubChem CID 141091692) has the molecular formula C21H35NO3S and a molecular weight of 381.58 g/mol. Its IUPAC name is 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine.

Molecular Properties

Compound Name7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine
PubChem CID141091692
Molecular FormulaC21H35NO3S
Molecular Weight381.58 g/mol
Exact Mass381.23
IUPAC Name7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine
SMILESNCCCCCCCOCCCc1cccc(S(=O)(=O)C2CCCC2)c1
InChIInChI=1S/C21H35NO3S/c22-15-6-2-1-3-7-16-25-17-9-11-19-10-8-14-21(18-19)26(23,24)20-12-4-5-13-20/h8,10,14,18,20H,1-7,9,11-13,15-17,22H2
InChIKeySMHCKRZXHFWAFQ-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 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine?
The IUPAC name of 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine (CID 141091692) is 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine.
What is the SMILES notation for 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine?
The canonical SMILES for 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine is NCCCCCCCOCCCc1cccc(S(=O)(=O)C2CCCC2)c1.
What is the InChIKey of 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine?
The InChIKey is SMHCKRZXHFWAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3S/c22-15-6-2-1-3-7-16-25-17-9-11-19-10-8-14-21(18-19)26(23,24)20-12-4-5-13-20/h8,10,14,18,20H,1-7,9,11-13,15-17,22H2.
What are the key properties of 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine?
7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-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 7-[3-(3-cyclopentylsulfonylphenyl)propoxy]heptan-1-amine is sourced from PubChem (CID 141091692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).