8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride

C18H12Cl2N4O3S2 — CID 68523885

IUPAC8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sccc4nc32)cc1.[Cl-].[H+]
InChIInChI=1S/C18H11ClN4O3S2.ClH/c1-10-2-4-11(5-3-10)28(25,26)22-8-6-12-15(22)21-18(19)23-16(12)20-13-7-9-27-14(13)17(23)24;/h2-9H,1H3;1H
InChIKeyMMCJFJMSHWDMFE-UHFFFAOYSA-N
MW467.36 g/mol
LogP0.57
Rot. Bonds2

About 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride

8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride (PubChem CID 68523885) has the molecular formula C18H12Cl2N4O3S2 and a molecular weight of 467.36 g/mol. Its IUPAC name is 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride.

Molecular Properties

Compound Name8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride
PubChem CID68523885
Molecular FormulaC18H12Cl2N4O3S2
Molecular Weight467.36 g/mol
Exact Mass465.97
IUPAC Name8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sccc4nc32)cc1.[Cl-].[H+]
InChIInChI=1S/C18H11ClN4O3S2.ClH/c1-10-2-4-11(5-3-10)28(25,26)22-8-6-12-15(22)21-18(19)23-16(12)20-13-7-9-27-14(13)17(23)24;/h2-9H,1H3;1H
InChIKeyMMCJFJMSHWDMFE-UHFFFAOYSA-N
XLogP0.57
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.36
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride?
The IUPAC name of 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride (CID 68523885) is 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride.
What is the SMILES notation for 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride?
The canonical SMILES for 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sccc4nc32)cc1.[Cl-].[H+].
What is the InChIKey of 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride?
The InChIKey is MMCJFJMSHWDMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S2.ClH/c1-10-2-4-11(5-3-10)28(25,26)22-8-6-12-15(22)21-18(19)23-16(12)20-13-7-9-27-14(13)17(23)24;/h2-9H,1H3;1H.
What are the key properties of 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride?
8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride has a molecular weight of 467.36 g/mol, XLogP of 0.57, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-5-(4-methylphenyl)sulfonyl-12-thia-5,7,9,16-tetrazatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),3,7,11(15),13-hexaen-10-one;hydron;chloride is sourced from PubChem (CID 68523885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).