4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide

C17H27NO3S — CID 158695134

IUPAC4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide
SMILESCC1(C)CCC(CCCCOc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C17H27NO3S/c1-17(2)11-10-14(13-17)5-3-4-12-21-15-6-8-16(9-7-15)22(18,19)20/h6-9,14H,3-5,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyLTFFLJUQZVXDAN-UHFFFAOYSA-N
MW325.47 g/mol
LogP3.71
Rot. Bonds7

About 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide

4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide (PubChem CID 158695134) has the molecular formula C17H27NO3S and a molecular weight of 325.47 g/mol. Its IUPAC name is 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide
PubChem CID158695134
Molecular FormulaC17H27NO3S
Molecular Weight325.47 g/mol
Exact Mass325.17
IUPAC Name4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide
SMILESCC1(C)CCC(CCCCOc2ccc(S(N)(=O)=O)cc2)C1
InChIInChI=1S/C17H27NO3S/c1-17(2)11-10-14(13-17)5-3-4-12-21-15-6-8-16(9-7-15)22(18,19)20/h6-9,14H,3-5,10-13H2,1-2H3,(H2,18,19,20)
InChIKeyLTFFLJUQZVXDAN-UHFFFAOYSA-N
XLogP3.71
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide?
The IUPAC name of 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide (CID 158695134) is 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide.
What is the SMILES notation for 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide?
The canonical SMILES for 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide is CC1(C)CCC(CCCCOc2ccc(S(N)(=O)=O)cc2)C1.
What is the InChIKey of 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide?
The InChIKey is LTFFLJUQZVXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3S/c1-17(2)11-10-14(13-17)5-3-4-12-21-15-6-8-16(9-7-15)22(18,19)20/h6-9,14H,3-5,10-13H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide?
4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide has a molecular weight of 325.47 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,3-dimethylcyclopentyl)butoxy]benzenesulfonamide is sourced from PubChem (CID 158695134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).