8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

C20H29N3O3S — CID 42823717

IUPAC8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C20H29N3O3S/c1-5-12-23-19(24)18(15(2)3)21-20(23)10-13-22(14-11-20)27(25,26)17-8-6-16(4)7-9-17/h5-9,15,18,21H,1,10-14H2,2-4H3
InChIKeyFXXVNHHAAWUIEU-UHFFFAOYSA-N
MW391.54 g/mol
LogP2.12
Rot. Bonds5

About 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one

8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (PubChem CID 42823717) has the molecular formula C20H29N3O3S and a molecular weight of 391.54 g/mol. Its IUPAC name is 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
PubChem CID42823717
Molecular FormulaC20H29N3O3S
Molecular Weight391.54 g/mol
Exact Mass391.19
IUPAC Name8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(S(=O)(=O)c1ccc(C)cc1)CC2
InChIInChI=1S/C20H29N3O3S/c1-5-12-23-19(24)18(15(2)3)21-20(23)10-13-22(14-11-20)27(25,26)17-8-6-16(4)7-9-17/h5-9,15,18,21H,1,10-14H2,2-4H3
InChIKeyFXXVNHHAAWUIEU-UHFFFAOYSA-N
XLogP2.12
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-propan-2-yl-4-prop-2-enyl-8-quinolin-8-ylsulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 83280048
(2R)-8-(4-fluorophenyl)sulfonyl-4-[(2S)-2-methylbutyl]-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145331
(2R)-4-(1,3-benzodioxol-5-ylmethyl)-8-(4-fluorophenyl)sulfonyl-2-propan-2-yl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145418
(2S)-2-[(2R)-butan-2-yl]-4-[2-(3,4-dimethoxyphenyl)ethyl]-8-(4-methylphenyl)sulfonyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146184
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CID 4743157
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CID 81103611
1-[4-benzyl-1-(4-methylphenyl)sulfonylpiperidin-4-yl]but-3-en-1-ol
CID 171048440
(2S)-4-benzyl-8-(4-fluorophenyl)sulfonyl-2-methyl-1,4,8-triazaspiro[4.5]decan-3-one
CID 93145891
(2R)-8-(benzenesulfonyl)-2-benzyl-4-[(2S)-2-methylbutyl]-1,4,8-triazaspiro[4.5]decan-3-one
CID 93146007
dipropan-2-yl 1-(4-methylphenyl)sulfonylpiperidine-4,4-dicarboxylate
CID 86811230
1-(4-methylphenyl)sulfonyl-1,4,7-triazonane;1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonane
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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The IUPAC name of 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one (CID 42823717) is 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is C=CCN1C(=O)C(C(C)C)NC12CCN(S(=O)(=O)c1ccc(C)cc1)CC2.
What is the InChIKey of 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
The InChIKey is FXXVNHHAAWUIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3S/c1-5-12-23-19(24)18(15(2)3)21-20(23)10-13-22(14-11-20)27(25,26)17-8-6-16(4)7-9-17/h5-9,15,18,21H,1,10-14H2,2-4H3.
What are the key properties of 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one?
8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one has a molecular weight of 391.54 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)sulfonyl-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decan-3-one is sourced from PubChem (CID 42823717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).