2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone

C20H25N3O3S — CID 119102611

IUPAC2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCn3nc4c(c3C2)CCC4)cc1
InChIInChI=1S/C20H25N3O3S/c1-14(2)27(25,26)16-8-6-15(7-9-16)12-20(24)22-10-11-23-19(13-22)17-4-3-5-18(17)21-23/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyOOTGBCSWMJFDKW-UHFFFAOYSA-N
MW387.51 g/mol
LogP2.14
Rot. Bonds4

About 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone

2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone (PubChem CID 119102611) has the molecular formula C20H25N3O3S and a molecular weight of 387.51 g/mol. Its IUPAC name is 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone.

Molecular Properties

Compound Name2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone
PubChem CID119102611
Molecular FormulaC20H25N3O3S
Molecular Weight387.51 g/mol
Exact Mass387.16
IUPAC Name2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone
SMILESCC(C)S(=O)(=O)c1ccc(CC(=O)N2CCn3nc4c(c3C2)CCC4)cc1
InChIInChI=1S/C20H25N3O3S/c1-14(2)27(25,26)16-8-6-15(7-9-16)12-20(24)22-10-11-23-19(13-22)17-4-3-5-18(17)21-23/h6-9,14H,3-5,10-13H2,1-2H3
InChIKeyOOTGBCSWMJFDKW-UHFFFAOYSA-N
XLogP2.14
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.51
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-morpholin-4-yl-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 16838369
2-[4-[2-(4-propan-2-ylsulfonylphenyl)acetyl]morpholin-2-yl]acetic acid
CID 120527813
1-[4-[6-[4-(oxolan-2-ylmethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122336990
1-[3-(methoxymethyl)piperidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 90504874
2-(4-propan-2-ylsulfonylphenyl)-1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]ethanone
CID 122341998
N-[(1-cyclopentyl-4,5,6,7-tetrahydroindazol-3-yl)methyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 71808427
1-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 121098614
2-(4-fluorophenyl)-1-(3-propan-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)ethanone
CID 110872772
1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122345120
1-[4-[5-(dimethylamino)pyridazin-3-yl]piperazin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 122342689
2-(4-propan-2-ylsulfonylphenyl)-1-(3-pyridin-4-yloxypiperidin-1-yl)ethanone
CID 119100727
2-(4-propan-2-ylsulfonylphenyl)-1-[3-(triazol-1-yl)pyrrolidin-1-yl]ethanone
CID 121150838

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone?
The IUPAC name of 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone (CID 119102611) is 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone.
What is the SMILES notation for 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone?
The canonical SMILES for 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone is CC(C)S(=O)(=O)c1ccc(CC(=O)N2CCn3nc4c(c3C2)CCC4)cc1.
What is the InChIKey of 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone?
The InChIKey is OOTGBCSWMJFDKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3S/c1-14(2)27(25,26)16-8-6-15(7-9-16)12-20(24)22-10-11-23-19(13-22)17-4-3-5-18(17)21-23/h6-9,14H,3-5,10-13H2,1-2H3.
What are the key properties of 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone?
2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone has a molecular weight of 387.51 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylsulfonylphenyl)-1-(7,8,11-triazatricyclo[6.4.0.02,6]dodeca-1,6-dien-11-yl)ethanone is sourced from PubChem (CID 119102611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).