10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile

C16H11N5O2S — CID 67378063

IUPAC10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c4[nH]ncc4cnc32)cc1
InChIInChI=1S/C16H11N5O2S/c1-10-2-4-13(5-3-10)24(22,23)21-9-11(6-17)14-15-12(8-19-20-15)7-18-16(14)21/h2-5,7-9H,1H3,(H,19,20)
InChIKeyBAQCAKRGAIFBNL-UHFFFAOYSA-N
MW337.36 g/mol
LogP2.33
Rot. Bonds2

About 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile

10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile (PubChem CID 67378063) has the molecular formula C16H11N5O2S and a molecular weight of 337.36 g/mol. Its IUPAC name is 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile.

Molecular Properties

Compound Name10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile
PubChem CID67378063
Molecular FormulaC16H11N5O2S
Molecular Weight337.36 g/mol
Exact Mass337.06
IUPAC Name10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile
SMILESCc1ccc(S(=O)(=O)n2cc(C#N)c3c4[nH]ncc4cnc32)cc1
InChIInChI=1S/C16H11N5O2S/c1-10-2-4-13(5-3-10)24(22,23)21-9-11(6-17)14-15-12(8-19-20-15)7-18-16(14)21/h2-5,7-9H,1H3,(H,19,20)
InChIKeyBAQCAKRGAIFBNL-UHFFFAOYSA-N
XLogP2.33
TPSA104.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine-2-carbonitrile
CID 58382109
5-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine-3-thiol
CID 146509609
2-chloro-7-(4-methylphenyl)sulfonyl-4-[[1-(3,4,5-trimethylphenyl)imidazol-4-yl]amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 167588746
3-[7-(4-methylphenyl)sulfonyl-4-(2-methylpropoxy)pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-enenitrile
CID 123204549
4-chloro-3-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 11638352
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
tert-butyl-[[1-[2-chloro-5-cyano-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]piperidin-4-yl]methyl]carbamic acid
CID 87187726
5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-6-[(1-hydroxy-3,3-dimethylbutan-2-yl)amino]pyridine-3-carbonitrile
CID 71247623
3-bromo-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 146169458
4-(cyclopropylamino)-7-(4-methylphenyl)sulfonyl-2-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)amino]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 71244202
5-iodo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 151827977
6-[[(1S,3R)-3-aminocyclohexyl]amino]-5-fluoro-2-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carbonitrile
CID 86706643

Frequently Asked Questions

What is the IUPAC name of 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile?
The IUPAC name of 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile (CID 67378063) is 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile.
What is the SMILES notation for 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile?
The canonical SMILES for 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile is Cc1ccc(S(=O)(=O)n2cc(C#N)c3c4[nH]ncc4cnc32)cc1.
What is the InChIKey of 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile?
The InChIKey is BAQCAKRGAIFBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N5O2S/c1-10-2-4-13(5-3-10)24(22,23)21-9-11(6-17)14-15-12(8-19-20-15)7-18-16(14)21/h2-5,7-9H,1H3,(H,19,20).
What are the key properties of 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile?
10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile has a molecular weight of 337.36 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-methylphenyl)sulfonyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene-12-carbonitrile is sourced from PubChem (CID 67378063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).