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

C13H10ClN5O2S — CID 67505238

IUPAC8-(4-chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1Cc2cn[nH]c2-n2ccnc21
InChIInChI=1S/C13H10ClN5O2S/c14-10-1-3-11(4-2-10)22(20,21)19-8-9-7-16-17-12(9)18-6-5-15-13(18)19/h1-7H,8H2,(H,16,17)
InChIKeyNEANSMDEERINLE-UHFFFAOYSA-N
MW335.78 g/mol
LogP1.96
Rot. Bonds2

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

8-(4-chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (PubChem CID 67505238) has the molecular formula C13H10ClN5O2S and a molecular weight of 335.78 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfonyl-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-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
PubChem CID67505238
Molecular FormulaC13H10ClN5O2S
Molecular Weight335.78 g/mol
Exact Mass335.02
IUPAC Name8-(4-chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1Cc2cn[nH]c2-n2ccnc21
InChIInChI=1S/C13H10ClN5O2S/c14-10-1-3-11(4-2-10)22(20,21)19-8-9-7-16-17-12(9)18-6-5-15-13(18)19/h1-7H,8H2,(H,16,17)
InChIKeyNEANSMDEERINLE-UHFFFAOYSA-N
XLogP1.96
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.78
LogP ≤ 51.96
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
N-(7-amino-6-cyano-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-chlorobenzenesulfonamide
CID 44267743
4-chloro-N'-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)benzenesulfonohydrazide
CID 2809014
5-(4-Chlorophenylsulfonyl)-7-methyl-4,5-dihydro-1H-imidazo[1,2-a]pyrazolo[4,3-e]pyrimidine
CID 67505104
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
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
CID 135272217
2,4,6-trichloro-N-(1H-pyrazolo[3,4-b]pyrazin-3-yl)benzenesulfonamide
CID 141318157
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-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-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (CID 67505238) is 8-(4-chlorophenyl)sulfonyl-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-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-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is O=S(=O)(c1ccc(Cl)cc1)N1Cc2cn[nH]c2-n2ccnc21.
What is the InChIKey of 8-(4-chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The InChIKey is NEANSMDEERINLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5O2S/c14-10-1-3-11(4-2-10)22(20,21)19-8-9-7-16-17-12(9)18-6-5-15-13(18)19/h1-7H,8H2,(H,16,17).
What are the key properties of 8-(4-chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
8-(4-chlorophenyl)sulfonyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene has a molecular weight of 335.78 g/mol, XLogP of 1.96, 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-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is sourced from PubChem (CID 67505238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).