2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one

C19H26N2O3S2 — CID 3992964

IUPAC2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCSC12CCN(S(=O)(=O)C=Cc1ccccc1)CC2
InChIInChI=1S/C19H26N2O3S2/c1-16(2)18(22)21-13-14-25-19(21)9-11-20(12-10-19)26(23,24)15-8-17-6-4-3-5-7-17/h3-8,15-16H,9-14H2,1-2H3
InChIKeyDICUFNMJNUQLRC-UHFFFAOYSA-N
MW394.56 g/mol
LogP3.01
Rot. Bonds4

About 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one

2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one (PubChem CID 3992964) has the molecular formula C19H26N2O3S2 and a molecular weight of 394.56 g/mol. Its IUPAC name is 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
PubChem CID3992964
Molecular FormulaC19H26N2O3S2
Molecular Weight394.56 g/mol
Exact Mass394.14
IUPAC Name2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one
SMILESCC(C)C(=O)N1CCSC12CCN(S(=O)(=O)C=Cc1ccccc1)CC2
InChIInChI=1S/C19H26N2O3S2/c1-16(2)18(22)21-13-14-25-19(21)9-11-20(12-10-19)26(23,24)15-8-17-6-4-3-5-7-17/h3-8,15-16H,9-14H2,1-2H3
InChIKeyDICUFNMJNUQLRC-UHFFFAOYSA-N
XLogP3.01
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.56
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one with MolForge

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Related Compounds

3-methyl-1-[4-(3-phenylprop-2-enoyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]butan-1-one
CID 3970730
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propanamide
CID 8748577
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine
CID 18624669
1-(2-phenylethenylsulfonyl)-3-propan-2-ylazetidin-3-ol
CID 77104171
(2S)-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)propanamide
CID 9493426
N-[(2R)-3-methylbutan-2-yl]-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]acetamide
CID 8553828
1-[8-(2-chloropropanoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-2-methylpropan-1-one
CID 3640968
(1-phenylcyclopropyl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 29456874
1-[4-(cyclopentanecarbonyl)-1-thia-4,8-diazaspiro[4.5]decan-8-yl]-3-phenylprop-2-en-1-one
CID 4031387
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-ium-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8748979
N-[3-methyl-1-oxo-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]butan-2-yl]thiophene-2-carboxamide
CID 55377646
(E)-1-[8-(2-methoxybenzoyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-3-phenylprop-2-en-1-one
CID 42664798

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one (CID 3992964) is 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one is CC(C)C(=O)N1CCSC12CCN(S(=O)(=O)C=Cc1ccccc1)CC2.
What is the InChIKey of 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
The InChIKey is DICUFNMJNUQLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O3S2/c1-16(2)18(22)21-13-14-25-19(21)9-11-20(12-10-19)26(23,24)15-8-17-6-4-3-5-7-17/h3-8,15-16H,9-14H2,1-2H3.
What are the key properties of 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one?
2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one has a molecular weight of 394.56 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[8-(2-phenylethenylsulfonyl)-1-thia-4,8-diazaspiro[4.5]decan-4-yl]propan-1-one is sourced from PubChem (CID 3992964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).