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

C16H14ClN5O2S — CID 67505305

IUPAC8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1c2nccn2-c2[nH]ncc2C1C1CC1
InChIInChI=1S/C16H14ClN5O2S/c17-11-3-5-12(6-4-11)25(23,24)22-14(10-1-2-10)13-9-19-20-15(13)21-8-7-18-16(21)22/h3-10,14H,1-2H2,(H,19,20)
InChIKeyMJWLHNORVVKZDF-UHFFFAOYSA-N
MW375.84 g/mol
LogP2.91
Rot. Bonds3

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

8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (PubChem CID 67505305) has the molecular formula C16H14ClN5O2S and a molecular weight of 375.84 g/mol. Its IUPAC name is 8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-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-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
PubChem CID67505305
Molecular FormulaC16H14ClN5O2S
Molecular Weight375.84 g/mol
Exact Mass375.06
IUPAC Name8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1c2nccn2-c2[nH]ncc2C1C1CC1
InChIInChI=1S/C16H14ClN5O2S/c17-11-3-5-12(6-4-11)25(23,24)22-14(10-1-2-10)13-9-19-20-15(13)21-8-7-18-16(21)22/h3-10,14H,1-2H2,(H,19,20)
InChIKeyMJWLHNORVVKZDF-UHFFFAOYSA-N
XLogP2.91
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.84
LogP ≤ 52.91
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
US9718825, Example 39
CID 136213071
4-chloro-N-[5-chloro-2-[5-cyclopropyl-4-(1H-pyrazol-5-yl)-1,2,4-triazol-3-yl]pyridin-3-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 24803288
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
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
CID 24865428
CID 89300223
CID 89300223
N-(4-chlorobenzyl)-1-((6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl)-1H-pyrazole-4-sulfonamide
CID 156152099
N-(3-chlorobenzyl)-1-((6-cyclopropylimidazo[1,2-a]pyridin-2-yl)methyl)-1H-pyrazole-4-sulfonamide
CID 156152152
3-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-2H-pyrazolo[3,4-b]pyrazine
CID 92426520
4-(1H-benzo[d]imidazol-2-yl)-5-(4-chlorophenylsulfonyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
CID 16730648
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-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-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene (CID 67505305) is 8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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)N1c2nccn2-c2[nH]ncc2C1C1CC1.
What is the InChIKey of 8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
The InChIKey is MJWLHNORVVKZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN5O2S/c17-11-3-5-12(6-4-11)25(23,24)22-14(10-1-2-10)13-9-19-20-15(13)21-8-7-18-16(21)22/h3-10,14H,1-2H2,(H,19,20).
What are the key properties of 8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene?
8-(4-chlorophenyl)sulfonyl-7-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene has a molecular weight of 375.84 g/mol, XLogP of 2.91, 3 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-cyclopropyl-1,3,4,8,10-pentazatricyclo[7.3.0.02,6]dodeca-2(6),4,9,11-tetraene is sourced from PubChem (CID 67505305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).