1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone

C22H35N3O4S — CID 46194620

IUPAC1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C)CC3)cc1
InChIInChI=1S/C22H35N3O4S/c1-18(26)19-8-10-21(11-9-19)30(27,28)25-20(7-5-6-14-23(2)3)17-29-22(25)12-15-24(4)16-13-22/h8-11,20H,5-7,12-17H2,1-4H3
InChIKeyHSIWRWIBYLBZBD-UHFFFAOYSA-N
MW437.61 g/mol
LogP2.43
Rot. Bonds8

About 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone

1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (PubChem CID 46194620) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
PubChem CID46194620
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC Name1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone
SMILESCC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C)CC3)cc1
InChIInChI=1S/C22H35N3O4S/c1-18(26)19-8-10-21(11-9-19)30(27,28)25-20(7-5-6-14-23(2)3)17-29-22(25)12-15-24(4)16-13-22/h8-11,20H,5-7,12-17H2,1-4H3
InChIKeyHSIWRWIBYLBZBD-UHFFFAOYSA-N
XLogP2.43
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone 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 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone (CID 46194620) is 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is CC(=O)c1ccc(S(=O)(=O)N2C(CCCCN(C)C)COC23CCN(C)CC3)cc1.
What is the InChIKey of 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
The InChIKey is HSIWRWIBYLBZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-18(26)19-8-10-21(11-9-19)30(27,28)25-20(7-5-6-14-23(2)3)17-29-22(25)12-15-24(4)16-13-22/h8-11,20H,5-7,12-17H2,1-4H3.
What are the key properties of 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone?
1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone has a molecular weight of 437.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-[4-(dimethylamino)butyl]-8-methyl-1-oxa-4,8-diazaspiro[4.5]decan-4-yl]sulfonyl]phenyl]ethanone is sourced from PubChem (CID 46194620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).