8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride

C18H12Cl2N4O4S — CID 68523013

About 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride

8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride (PubChem CID 68523013) has the molecular formula C18H12Cl2N4O4S and a molecular weight of 451.29 g/mol. Its IUPAC name is 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride.

Molecular Properties

• Compound Name: 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride
• PubChem CID: 68523013
• Molecular Formula: C18H12Cl2N4O4S
• Molecular Weight: 451.29 g/mol
• Exact Mass: 450.00
• IUPAC Name: 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride
• SMILES: Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4occc4nc32)cc1.Cl
• InChI: InChI=1S/C18H11ClN4O4S.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
• InChIKey: ICBSKDFYYDRPHA-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 99.47 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.29
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride?

The IUPAC name of 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride (CID 68523013) is 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride.

What is the SMILES notation for 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride?

The canonical SMILES for 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4occc4nc32)cc1.Cl.

What is the InChIKey of 8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride?

The InChIKey is ICBSKDFYYDRPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O4S.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-oxa-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;hydrochloride?

8-chloro-5-(4-methylphenyl)sulfonyl-12-oxa-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;hydrochloride has a molecular weight of 451.29 g/mol, XLogP of 3.41, 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-oxa-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;hydrochloride is sourced from PubChem (CID 68523013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).