8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

C14H12ClN5O2S — CID 24865069

IUPAC8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESCC1c2cn[nH]c2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O2S/c1-9-12-8-17-18-13(12)19-7-6-16-14(19)20(9)23(21,22)11-4-2-10(15)3-5-11/h2-9H,1H3,(H,17,18)
InChIKeyBJVDMVJJFLMMOT-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.52
Rot. Bonds2

About 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (PubChem CID 24865069) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene.

Molecular Properties

Compound Name8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
PubChem CID24865069
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC Name8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESCC1c2cn[nH]c2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O2S/c1-9-12-8-17-18-13(12)19-7-6-16-14(19)20(9)23(21,22)11-4-2-10(15)3-5-11/h2-9H,1H3,(H,17,18)
InChIKeyBJVDMVJJFLMMOT-UHFFFAOYSA-N
XLogP2.52
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 24803292
7-Cyclopropyl-8-[4-(trifluoromethyl)phenyl]sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
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5-(4-Chlorophenylsulfonyl)-7-methyl-4,5-dihydro-1H-imidazo[1,2-a]pyrazolo[4,3-e]pyrimidine
CID 67505104
8-(4-Chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
CID 67505238
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CID 67505305
2-[[8-(4-Chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraen-3-yl]methoxy]ethyl-trimethylsilane
CID 67505486
5-(4-chlorophenylsulfonyl)-8-methyl-4,5-dihydro-1H-imidazo[1,2-a]pyrazolo[4,3-e]pyrimidine
CID 67505630
N-(6-chloroimidazo[1,2-b]pyridazin-8-yl)benzenesulfonamide
CID 86611749
4-chloro-N-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)benzenesulfonamide
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8-(4-Chlorophenyl)sulfinyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
CID 143592403

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The IUPAC name of 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (CID 24865069) is 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene.
What is the SMILES notation for 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The canonical SMILES for 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is CC1c2cn[nH]c2-n2ccnc2N1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The InChIKey is BJVDMVJJFLMMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/c1-9-12-8-17-18-13(12)19-7-6-16-14(19)20(9)23(21,22)11-4-2-10(15)3-5-11/h2-9H,1H3,(H,17,18).
What are the key properties of 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene has a molecular weight of 349.80 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chlorophenyl)sulfonyl-7-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is sourced from PubChem (CID 24865069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).