9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

C19H29NO4S — CID 3281590

IUPAC9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C19H29NO4S/c1-4-18(2,3)16-6-8-17(9-7-16)25(21,22)20-12-10-19(11-13-20)23-14-5-15-24-19/h6-9H,4-5,10-15H2,1-3H3
InChIKeyNTCYNOPPYUZQEN-UHFFFAOYSA-N
MW367.51 g/mol
LogP3.29
Rot. Bonds4

About 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane

9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3281590) has the molecular formula C19H29NO4S and a molecular weight of 367.51 g/mol. Its IUPAC name is 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3281590
Molecular FormulaC19H29NO4S
Molecular Weight367.51 g/mol
Exact Mass367.18
IUPAC Name9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C19H29NO4S/c1-4-18(2,3)16-6-8-17(9-7-16)25(21,22)20-12-10-19(11-13-20)23-14-5-15-24-19/h6-9H,4-5,10-15H2,1-3H3
InChIKeyNTCYNOPPYUZQEN-UHFFFAOYSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.51
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[4-(2-methylbutan-2-yl)phenyl]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-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3281590) is 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is CCC(C)(C)c1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is NTCYNOPPYUZQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO4S/c1-4-18(2,3)16-6-8-17(9-7-16)25(21,22)20-12-10-19(11-13-20)23-14-5-15-24-19/h6-9H,4-5,10-15H2,1-3H3.
What are the key properties of 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 367.51 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(2-methylbutan-2-yl)phenyl]sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3281590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).