1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone

C20H26N2O3S2 — CID 58145488

IUPAC1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(-c3csnn3)cc2)CC1
InChIInChI=1S/C20H26N2O3S2/c1-14(2)27(24,25)13-16-5-9-18(10-6-16)20(23)11-15-3-7-17(8-4-15)19-12-26-22-21-19/h3-4,7-8,12,14,16,18H,5-6,9-11,13H2,1-2H3
InChIKeyOIVWTILZWUPLMD-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.95
Rot. Bonds7

About 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone

1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone (PubChem CID 58145488) has the molecular formula C20H26N2O3S2 and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
PubChem CID58145488
Molecular FormulaC20H26N2O3S2
Molecular Weight406.57 g/mol
Exact Mass406.14
IUPAC Name1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone
SMILESCC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(-c3csnn3)cc2)CC1
InChIInChI=1S/C20H26N2O3S2/c1-14(2)27(24,25)13-16-5-9-18(10-6-16)20(23)11-15-3-7-17(8-4-15)19-12-26-22-21-19/h3-4,7-8,12,14,16,18H,5-6,9-11,13H2,1-2H3
InChIKeyOIVWTILZWUPLMD-UHFFFAOYSA-N
XLogP3.95
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone with MolForge

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Related Compounds

1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-(4-pyrrolidin-1-ylphenyl)ethanone
CID 58144336
2-(4-benzoylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145056
N-tert-butyl-4-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]benzamide
CID 58145372
2-(3-fluoro-4-methylphenyl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143982
2-(1-benzothiophen-5-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58143898
1-[3-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]phenyl]propan-2-one
CID 58145544
2-(9H-fluoren-9-yl)-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145395
3-acetyl-6-[2-oxo-2-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethyl]chromen-2-one
CID 58143893
2-anthracen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145744
2-(4-tert-butylphenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145202
3-naphthalen-1-yl-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]propan-1-one
CID 58145597
2-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-fluorophenyl]-1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]ethanone
CID 58145410

Frequently Asked Questions

What is the IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone (CID 58145488) is 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone is CC(C)S(=O)(=O)CC1CCC(C(=O)Cc2ccc(-c3csnn3)cc2)CC1.
What is the InChIKey of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone?
The InChIKey is OIVWTILZWUPLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3S2/c1-14(2)27(24,25)13-16-5-9-18(10-6-16)20(23)11-15-3-7-17(8-4-15)19-12-26-22-21-19/h3-4,7-8,12,14,16,18H,5-6,9-11,13H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone?
1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone has a molecular weight of 406.57 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylsulfonylmethyl)cyclohexyl]-2-[4-(thiadiazol-4-yl)phenyl]ethanone is sourced from PubChem (CID 58145488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).