4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole

C17H16ClN5O2S2 — CID 45279600

IUPAC4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIInChI=1S/C17H16ClN5O2S2/c18-11-1-3-13(4-2-11)27(24,25)23-12-5-10(16-9-26-22-21-16)6-17(23)14-8-19-20-15(14)7-12/h1-4,8-10,12,17H,5-7H2,(H,19,20)
InChIKeyREEPZLFUFBRGRO-UHFFFAOYSA-N
MW421.94 g/mol
LogP3.15
Rot. Bonds3

About 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole

4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole (PubChem CID 45279600) has the molecular formula C17H16ClN5O2S2 and a molecular weight of 421.94 g/mol. Its IUPAC name is 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole.

Molecular Properties

Compound Name4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole
PubChem CID45279600
Molecular FormulaC17H16ClN5O2S2
Molecular Weight421.94 g/mol
Exact Mass421.04
IUPAC Name4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole
SMILESO=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2
InChIInChI=1S/C17H16ClN5O2S2/c18-11-1-3-13(4-2-11)27(24,25)23-12-5-10(16-9-26-22-21-16)6-17(23)14-8-19-20-15(14)7-12/h1-4,8-10,12,17H,5-7H2,(H,19,20)
InChIKeyREEPZLFUFBRGRO-UHFFFAOYSA-N
XLogP3.15
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.94
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

12-(4-chlorophenyl)sulfonyl-10-(1-methyltriazol-4-yl)-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 67308143
5-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]-3-methyl-1,2,4-oxadiazole
CID 56658872
(1S,8R)-12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 15951518
12-(4-chlorophenyl)sulfonyl-10-prop-1-ynyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45487093
10-(3-bromophenyl)-12-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene
CID 45279889
6-(4-chlorophenyl)-5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730481
CID 159274649
CID 159274649
5-(4-chlorophenyl)sulfonyl-4,6-bis(2,2-difluoroethenyl)-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 16730167
16-[4-(trifluoromethyl)phenyl]sulfonyl-12,13,16-triazatetracyclo[7.6.1.02,7.010,14]hexadeca-2,4,6,10(14),11-pentaene
CID 67377117
ethyl 12-[(4-chlorophenyl)sulfonylmethyl]-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-10-carboxylate
CID 90743546
[5-(4-chlorophenyl)sulfonyl-4-ethyl-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridin-6-yl]methyl N,N-dimethylcarbamate
CID 16730797
5-(4-chlorophenyl)sulfonyl-4-methyl-1,4,5a,6,7,8,9,9a-octahydropyrazolo[4,5-c]quinoline
CID 24864707

Frequently Asked Questions

What is the IUPAC name of 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole?
The IUPAC name of 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole (CID 45279600) is 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole.
What is the SMILES notation for 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole?
The canonical SMILES for 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole is O=S(=O)(c1ccc(Cl)cc1)N1C2Cc3[nH]ncc3C1CC(c1csnn1)C2.
What is the InChIKey of 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole?
The InChIKey is REEPZLFUFBRGRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O2S2/c18-11-1-3-13(4-2-11)27(24,25)23-12-5-10(16-9-26-22-21-16)6-17(23)14-8-19-20-15(14)7-12/h1-4,8-10,12,17H,5-7H2,(H,19,20).
What are the key properties of 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole?
4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole has a molecular weight of 421.94 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-dien-10-yl]thiadiazole is sourced from PubChem (CID 45279600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).