12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

C16H16ClF2N3O2S — CID 45279243

IUPAC12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(C(F)F)C2
InChIInChI=1S/C16H16ClF2N3O2S/c17-10-1-3-12(4-2-10)25(23,24)22-11-5-9(16(18)19)6-15(22)13-8-20-21-14(13)7-11/h1-4,8-9,11,15-16H,5-7H2,(H,20,21)
InChIKeyUWTKUNBQKQJYNL-UHFFFAOYSA-N
MW387.84 g/mol
LogP3.39
Rot. Bonds3

About 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene

12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (PubChem CID 45279243) has the molecular formula C16H16ClF2N3O2S and a molecular weight of 387.84 g/mol. Its IUPAC name is 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.

Molecular Properties

Compound Name12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
PubChem CID45279243
Molecular FormulaC16H16ClF2N3O2S
Molecular Weight387.84 g/mol
Exact Mass387.06
IUPAC Name12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(C(F)F)C2
InChIInChI=1S/C16H16ClF2N3O2S/c17-10-1-3-12(4-2-10)25(23,24)22-11-5-9(16(18)19)6-15(22)13-8-20-21-14(13)7-11/h1-4,8-9,11,15-16H,5-7H2,(H,20,21)
InChIKeyUWTKUNBQKQJYNL-UHFFFAOYSA-N
XLogP3.39
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.84
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-(4-Chlorophenylsulfonyl)-4-ethyl-4,5-dihydro-1H-pyrazolo[4,3-c]quinoline
CID 24864705
5-(4-Chlorophenyl)sulfonyl-4-cyclopropyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24864711
5-(4-Chlorophenyl)sulfonyl-4-(trifluoromethyl)-1,4-dihydropyrazolo[4,3-c]quinoline
CID 24864885
5-(4-Chlorophenyl)sulfonyl-4-propan-2-yl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 24864886
12-(4-Chlorophenyl)sulfonyl-10-ethynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279238
10-[(E)-2-chloroethenyl]-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279506
(4R)-5-(4-chlorophenyl)sulfonyl-8-fluoro-4-methyl-1,4-dihydropyrazolo[4,5-c]quinoline
CID 45485492
12-(4-Chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
CID 45487146
CID 45487146
(4R,6S)-5-(4-chlorophenyl)sulfonyl-4,6-diethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46236732
(4R,6R)-4,6-di(propan-2-yl)-5-[4-(trifluoromethyl)phenyl]sulfonyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 46883804
5-(4-chlorophenyl)sulfonyl-7,7-difluoro-4-propan-2-yl-4,6-dihydro-1H-pyrazolo[4,5-c]pyridine
CID 46890761

Frequently Asked Questions

What is the IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The IUPAC name of 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene (CID 45279243) is 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene.
What is the SMILES notation for 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The canonical SMILES for 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(C(F)F)C2.
What is the InChIKey of 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
The InChIKey is UWTKUNBQKQJYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClF2N3O2S/c17-10-1-3-12(4-2-10)25(23,24)22-11-5-9(16(18)19)6-15(22)13-8-20-21-14(13)7-11/h1-4,8-9,11,15-16H,5-7H2,(H,20,21).
What are the key properties of 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene?
12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene has a molecular weight of 387.84 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-chlorophenyl)sulfonyl-10-(difluoromethyl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene is sourced from PubChem (CID 45279243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).