2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene

C17H18ClN3O2S2 — CID 59381703

IUPAC2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene
SMILESCSc1n[nH]c2c1C1N(S(=O)(=O)c3ccc(Cl)cc3)C13CCCC3C2
InChIInChI=1S/C17H18ClN3O2S2/c1-24-16-14-13(19-20-16)9-10-3-2-8-17(10)15(14)21(17)25(22,23)12-6-4-11(18)5-7-12/h4-7,10,15H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyWPCOWNLMUJYNOI-UHFFFAOYSA-N
MW395.94 g/mol
LogP3.63
Rot. Bonds3

About 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene

2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene (PubChem CID 59381703) has the molecular formula C17H18ClN3O2S2 and a molecular weight of 395.94 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene
PubChem CID59381703
Molecular FormulaC17H18ClN3O2S2
Molecular Weight395.94 g/mol
Exact Mass395.05
IUPAC Name2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene
SMILESCSc1n[nH]c2c1C1N(S(=O)(=O)c3ccc(Cl)cc3)C13CCCC3C2
InChIInChI=1S/C17H18ClN3O2S2/c1-24-16-14-13(19-20-16)9-10-3-2-8-17(10)15(14)21(17)25(22,23)12-6-4-11(18)5-7-12/h4-7,10,15H,2-3,8-9H2,1H3,(H,19,20)
InChIKeyWPCOWNLMUJYNOI-UHFFFAOYSA-N
XLogP3.63
TPSA65.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.94
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene 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

methyl 12-(4-chlorophenyl)sulfonyl-4,5,12-triazatricyclo[6.3.1.02,6]dodeca-2(6),3-diene-1-carboxylate
CID 66842572
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetonitrile
CID 58584556
1-[1-(4-chlorophenyl)sulfonylpyrrolidin-2-yl]-N-methylmethanamine
CID 113285287
2-[1-(4-chlorophenyl)sulfonylpiperidin-2-yl]ethanol
CID 54878321
(2S)-1-(4-chlorophenyl)sulfonyl-2-methylpiperidine
CID 668791
1-(4-chlorophenyl)sulfonyl-2-(3,5-difluorocyclohexa-1,5-dien-1-yl)-6-(1-ethylcyclopropyl)piperidine
CID 163787302
2-[1-[(2S,6S)-1-(4-chlorophenyl)sulfonyl-6-ethylpiperidin-2-yl]cyclopropyl]acetaldehyde
CID 58584523
2-(chloromethyl)-1-(4-chlorophenyl)sulfonylpyrrolidine
CID 63397694
(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-4-methyl-4,5,12-triazatricyclo[6.3.1.02,6]dodec-2(6)-en-3-one
CID 66842425
5-(4-chlorophenyl)sulfonyl-4-methyl-1,4,5a,6,7,8,9,9a-octahydropyrazolo[4,5-c]quinoline
CID 24864707
1-(4-chlorophenyl)sulfonyl-3-cyclopropylazetidine
CID 154870443

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene?
The IUPAC name of 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene (CID 59381703) is 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene.
What is the SMILES notation for 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene?
The canonical SMILES for 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene is CSc1n[nH]c2c1C1N(S(=O)(=O)c3ccc(Cl)cc3)C13CCCC3C2.
What is the InChIKey of 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene?
The InChIKey is WPCOWNLMUJYNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O2S2/c1-24-16-14-13(19-20-16)9-10-3-2-8-17(10)15(14)21(17)25(22,23)12-6-4-11(18)5-7-12/h4-7,10,15H,2-3,8-9H2,1H3,(H,19,20).
What are the key properties of 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene?
2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene has a molecular weight of 395.94 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfonyl-5-methylsulfanyl-2,6,7-triazatetracyclo[8.3.0.01,3.04,8]trideca-4(8),5-diene is sourced from PubChem (CID 59381703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).