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

C18H27NO4S — CID 3777515

IUPAC9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C18H27NO4S/c1-2-3-5-16-6-8-17(9-7-16)24(20,21)19-12-10-18(11-13-19)22-14-4-15-23-18/h6-9H,2-5,10-15H2,1H3
InChIKeyDMBNEEUHMYBQME-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.95
Rot. Bonds5

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

9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (PubChem CID 3777515) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.

Molecular Properties

Compound Name9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
PubChem CID3777515
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Name9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
SMILESCCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1
InChIInChI=1S/C18H27NO4S/c1-2-3-5-16-6-8-17(9-7-16)24(20,21)19-12-10-18(11-13-19)22-14-4-15-23-18/h6-9H,2-5,10-15H2,1H3
InChIKeyDMBNEEUHMYBQME-UHFFFAOYSA-N
XLogP2.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-(4-butylphenyl)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

Related Compounds

8-(4-ethylphenyl)sulfonyl-1,4-dioxa-8-azaspiro[4.5]decane
CID 3379058
1-(4-butylphenyl)sulfonyl-4-(4-propylphenyl)sulfonylpiperazine
CID 19684728
1-(4-butylphenyl)sulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 17377884
4-(4-hexylphenyl)sulfonylmorpholine
CID 84557725
[1-(4-butylphenyl)sulfonyl-4-[(dimethylamino)methyl]piperidin-4-yl]methanol
CID 137336937
1-(4-butylphenyl)sulfonylpiperidin-4-one
CID 59565035
1-[4-[3-(4-piperidin-1-ylsulfonylphenyl)propyl]phenyl]sulfonylpiperidine
CID 124779418
9-(3-chloro-4-fluorophenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 23909983
3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
CID 154841848
4-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)benzoic acid
CID 23884260
N-(4-butylphenyl)-5-piperidin-1-ylsulfonylpyridin-2-amine
CID 5267894
2-[4-(1,5-dioxa-9-azaspiro[5.5]undecan-9-ylsulfonyl)phenyl]thiazinane 1,1-dioxide
CID 71796869

Frequently Asked Questions

What is the IUPAC name of 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The IUPAC name of 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane (CID 3777515) is 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane.
What is the SMILES notation for 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The canonical SMILES for 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is CCCCc1ccc(S(=O)(=O)N2CCC3(CC2)OCCCO3)cc1.
What is the InChIKey of 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
The InChIKey is DMBNEEUHMYBQME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-2-3-5-16-6-8-17(9-7-16)24(20,21)19-12-10-18(11-13-19)22-14-4-15-23-18/h6-9H,2-5,10-15H2,1H3.
What are the key properties of 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane?
9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane has a molecular weight of 353.48 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-butylphenyl)sulfonyl-1,5-dioxa-9-azaspiro[5.5]undecane is sourced from PubChem (CID 3777515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).