3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

C21H22N4O3S — CID 58382277

IUPAC3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)c1ccc(-n2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc32)cc1
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)16-9-7-15(8-10-16)24-18-13-23-20-17(11-12-22-20)19(18)25(21(24)26)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,22,23)
InChIKeyKOLFSCOMRWOLTK-UHFFFAOYSA-N
MW410.50 g/mol
LogP3.58
Rot. Bonds3

About 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one

3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (PubChem CID 58382277) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.

Molecular Properties

Compound Name3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
PubChem CID58382277
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Name3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
SMILESCS(=O)(=O)c1ccc(-n2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc32)cc1
InChIInChI=1S/C21H22N4O3S/c1-29(27,28)16-9-7-15(8-10-16)24-18-13-23-20-17(11-12-22-20)19(18)25(21(24)26)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,22,23)
InChIKeyKOLFSCOMRWOLTK-UHFFFAOYSA-N
XLogP3.58
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one with MolForge

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Related Compounds

3-(1-methylsulfonylazepan-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278332
3-cyclohexyl-5-(4-methylsulfonylphenyl)-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;3-cyclohexyl-10-(2-trimethylsilylethoxymethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(4-methylsulfonylphenyl)boronic acid
CID 160853681
2-[4-[4-[4-(4-methylsulfonylphenyl)phenyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]acetonitrile
CID 135142447
5-ethyl-3-[(1S,2R)-2-methoxycyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278550
3-[(3S)-1-methylsulfonylpyrrolidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278113
N-cyclohexyl-5-methylsulfonyl-1H-pyrrolo[2,3-b]pyridin-4-amine
CID 71258218
3-cyclohexyl-4-[(1R)-1-methoxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395538
3-cyclohexyl-4-pyrimidin-2-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 167194477
3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 15953425
3-(2-methylcyclohexyl)-5-(3-phenoxypropyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 67278297
3-cyclohexyl-4-pyrimidin-5-yl-3,8,10-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 167195010
1-cyclohexyl-2-(2-trimethylsilylethoxymethyl)-7H-pyrrolo[2,3-h][1,6]naphthyridin-4-one
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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The IUPAC name of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one (CID 58382277) is 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one.
What is the SMILES notation for 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The canonical SMILES for 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is CS(=O)(=O)c1ccc(-n2c(=O)n(C3CCCCC3)c3c4cc[nH]c4ncc32)cc1.
What is the InChIKey of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
The InChIKey is KOLFSCOMRWOLTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-29(27,28)16-9-7-15(8-10-16)24-18-13-23-20-17(11-12-22-20)19(18)25(21(24)26)14-5-3-2-4-6-14/h7-14H,2-6H2,1H3,(H,22,23).
What are the key properties of 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one?
3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one has a molecular weight of 410.50 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-(4-methylsulfonylphenyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one is sourced from PubChem (CID 58382277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).