8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

C20H30N2O3S — CID 70717072

IUPAC8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(S(=O)(=O)c3ccccc3)C2)CCC1=O
InChIInChI=1S/C20H30N2O3S/c1-17(2)10-14-21-15-20(12-9-19(21)23)11-6-13-22(16-20)26(24,25)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3
InChIKeyMYFCWUXUCLIVIR-UHFFFAOYSA-N
MW378.54 g/mol
LogP3.13
Rot. Bonds5

About 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one

8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (PubChem CID 70717072) has the molecular formula C20H30N2O3S and a molecular weight of 378.54 g/mol. Its IUPAC name is 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.

Molecular Properties

Compound Name8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
PubChem CID70717072
Molecular FormulaC20H30N2O3S
Molecular Weight378.54 g/mol
Exact Mass378.20
IUPAC Name8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
SMILESCC(C)CCN1CC2(CCCN(S(=O)(=O)c3ccccc3)C2)CCC1=O
InChIInChI=1S/C20H30N2O3S/c1-17(2)10-14-21-15-20(12-9-19(21)23)11-6-13-22(16-20)26(24,25)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3
InChIKeyMYFCWUXUCLIVIR-UHFFFAOYSA-N
XLogP3.13
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.54
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

9-(benzenesulfonyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72915450
(6R)-8-[2-(N-methylanilino)acetyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 97286005
8-cyclopropylsulfonyl-2-(2-phenylethyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 72880462
methyl 2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecane-8-carboxylate
CID 72863193
2-(3-methylbutyl)-8-quinoxalin-2-yl-2,8-diazaspiro[5.5]undecan-3-one
CID 70785136
1-[2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 72933840
8-(3-fluoro-2-pyridinyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70746280
2-[(6S)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122740
2-[(6R)-2-(3-methylbutyl)-3-oxo-2,8-diazaspiro[5.5]undecan-8-yl]acetamide
CID 97122741
8-(3-hydroxypyridine-2-carbonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70775506
8-[4-(hydroxymethyl)benzoyl]-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70720356
2-(3-methylbutyl)-8-(2-methylsulfanylpyridine-3-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
CID 70714987

Frequently Asked Questions

What is the IUPAC name of 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The IUPAC name of 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one (CID 70717072) is 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one.
What is the SMILES notation for 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The canonical SMILES for 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is CC(C)CCN1CC2(CCCN(S(=O)(=O)c3ccccc3)C2)CCC1=O.
What is the InChIKey of 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
The InChIKey is MYFCWUXUCLIVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O3S/c1-17(2)10-14-21-15-20(12-9-19(21)23)11-6-13-22(16-20)26(24,25)18-7-4-3-5-8-18/h3-5,7-8,17H,6,9-16H2,1-2H3.
What are the key properties of 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one?
8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one has a molecular weight of 378.54 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(benzenesulfonyl)-2-(3-methylbutyl)-2,8-diazaspiro[5.5]undecan-3-one is sourced from PubChem (CID 70717072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).