9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C19H29NO4S — CID 3685513

IUPAC9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C19H29NO4S/c1-2-3-4-6-17-7-9-18(10-8-17)25(21,22)20-13-11-19(12-14-20)23-15-5-16-24-19/h7-10H,2-6,11-16H2,1H3
InChIKeyUQYANHMGADEYJX-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.34
Rot. Bonds6

About 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3685513) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3685513
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C19H29NO4S/c1-2-3-4-6-17-7-9-18(10-8-17)25(21,22)20-13-11-19(12-14-20)23-15-5-16-24-19/h7-10H,2-6,11-16H2,1H3
InChIKeyUQYANHMGADEYJX-UHFFFAOYSA-N
XLogP3.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3685513) is 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is CCCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is UQYANHMGADEYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-2-3-4-6-17-7-9-18(10-8-17)25(21,22)20-13-11-19(12-14-20)23-15-5-16-24-19/h7-10H,2-6,11-16H2,1H3.
What are the key properties of 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 367.51 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-pentylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3685513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).