8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride

C19H11Cl2F3N4O3S2 — CID 68521709

IUPAC8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sc(C(F)(F)F)cc4nc32)cc1.Cl
InChIInChI=1S/C19H10ClF3N4O3S2.ClH/c1-9-2-4-10(5-3-9)32(29,30)26-7-6-11-15(26)25-18(20)27-16(11)24-12-8-13(19(21,22)23)31-14(12)17(27)28;/h2-8H,1H3;1H
InChIKeyJSWHRASHQDFHQZ-UHFFFAOYSA-N
MW535.36 g/mol
LogP4.90
Rot. Bonds2

About 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride

8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride (PubChem CID 68521709) has the molecular formula C19H11Cl2F3N4O3S2 and a molecular weight of 535.36 g/mol. Its IUPAC name is 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride.

Molecular Properties

Compound Name8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride
PubChem CID68521709
Molecular FormulaC19H11Cl2F3N4O3S2
Molecular Weight535.36 g/mol
Exact Mass533.96
IUPAC Name8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sc(C(F)(F)F)cc4nc32)cc1.Cl
InChIInChI=1S/C19H10ClF3N4O3S2.ClH/c1-9-2-4-10(5-3-9)32(29,30)26-7-6-11-15(26)25-18(20)27-16(11)24-12-8-13(19(21,22)23)31-14(12)17(27)28;/h2-8H,1H3;1H
InChIKeyJSWHRASHQDFHQZ-UHFFFAOYSA-N
XLogP4.90
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.36
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride?
The IUPAC name of 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride (CID 68521709) is 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride.
What is the SMILES notation for 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride?
The canonical SMILES for 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sc(C(F)(F)F)cc4nc32)cc1.Cl.
What is the InChIKey of 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride?
The InChIKey is JSWHRASHQDFHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10ClF3N4O3S2.ClH/c1-9-2-4-10(5-3-9)32(29,30)26-7-6-11-15(26)25-18(20)27-16(11)24-12-8-13(19(21,22)23)31-14(12)17(27)28;/h2-8H,1H3;1H.
What are the key properties of 8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride?
8-chloro-5-(4-methylphenyl)sulfonyl-13-(trifluoromethyl)-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;hydrochloride has a molecular weight of 535.36 g/mol, XLogP of 4.90, 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-13-(trifluoromethyl)-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;hydrochloride is sourced from PubChem (CID 68521709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).