8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

C14H12ClN5O2S — CID 67505630

IUPAC8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESCc1cnc2n1-c1[nH]ncc1CN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O2S/c1-9-6-16-14-19(8-10-7-17-18-13(10)20(9)14)23(21,22)12-4-2-11(15)3-5-12/h2-7H,8H2,1H3,(H,17,18)
InChIKeyRXJJLOWIJRMGBM-UHFFFAOYSA-N
MW349.80 g/mol
LogP2.27
Rot. Bonds2

About 8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene

8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (PubChem CID 67505630) has the molecular formula C14H12ClN5O2S and a molecular weight of 349.80 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfonyl-12-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-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
PubChem CID67505630
Molecular FormulaC14H12ClN5O2S
Molecular Weight349.80 g/mol
Exact Mass349.04
IUPAC Name8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESCc1cnc2n1-c1[nH]ncc1CN2S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H12ClN5O2S/c1-9-6-16-14-19(8-10-7-17-18-13(10)20(9)14)23(21,22)12-4-2-11(15)3-5-12/h2-7H,8H2,1H3,(H,17,18)
InChIKeyRXJJLOWIJRMGBM-UHFFFAOYSA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
N-[(E)-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methylideneamino]-N-methylbenzenesulfonamide
CID 122188250
4-chloro-N-[5-methyl-2-[4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24803292
4-chloro-N-[5-chloro-2-[5-methyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 59216838
5-chloro-2,4-difluoro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide
CID 141318155
N-[(7-chloro-8-fluoroimidazo[1,5-a]pyridin-1-yl)methyl]-1H-pyrazole-4-sulfonamide
CID 156152481
4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
CID 2809014
3,4-dichloro-N-[5-chloro-2-[4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]-3-pyridinyl]benzenesulfonamide
CID 24803291
6-[4-(4-Chlorophenyl)sulfonylpiperazin-1-yl]-9-methyl-8-(1-methylpyrazol-4-yl)purine
CID 66800053
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
8-(4-Chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
CID 67505305

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfonyl-12-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-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (CID 67505630) is 8-(4-chlorophenyl)sulfonyl-12-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-12-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-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is Cc1cnc2n1-c1[nH]ncc1CN2S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The InChIKey is RXJJLOWIJRMGBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S/c1-9-6-16-14-19(8-10-7-17-18-13(10)20(9)14)23(21,22)12-4-2-11(15)3-5-12/h2-7H,8H2,1H3,(H,17,18).
What are the key properties of 8-(4-chlorophenyl)sulfonyl-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
8-(4-chlorophenyl)sulfonyl-12-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 2.27, 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-12-methyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is sourced from PubChem (CID 67505630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).