8-chloro-13-methyl-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

C19H13ClN4O3S2 — CID 68523112

IUPAC8-chloro-13-methyl-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sc(C)cc4nc32)cc1
InChIInChI=1S/C19H13ClN4O3S2/c1-10-3-5-12(6-4-10)29(26,27)23-8-7-13-16(23)22-19(20)24-17(13)21-14-9-11(2)28-15(14)18(24)25/h3-9H,1-2H3
InChIKeyFKVPQBRXICPIHI-UHFFFAOYSA-N
MW444.93 g/mol
LogP3.77
Rot. Bonds2

About 8-chloro-13-methyl-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

8-chloro-13-methyl-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 (PubChem CID 68523112) has the molecular formula C19H13ClN4O3S2 and a molecular weight of 444.93 g/mol. Its IUPAC name is 8-chloro-13-methyl-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.

Molecular Properties

Compound Name8-chloro-13-methyl-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
PubChem CID68523112
Molecular FormulaC19H13ClN4O3S2
Molecular Weight444.93 g/mol
Exact Mass444.01
IUPAC Name8-chloro-13-methyl-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sc(C)cc4nc32)cc1
InChIInChI=1S/C19H13ClN4O3S2/c1-10-3-5-12(6-4-10)29(26,27)23-8-7-13-16(23)22-19(20)24-17(13)21-14-9-11(2)28-15(14)18(24)25/h3-9H,1-2H3
InChIKeyFKVPQBRXICPIHI-UHFFFAOYSA-N
XLogP3.77
TPSA86.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.93
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 8-chloro-13-methyl-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 with MolForge

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Related Compounds

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
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
17-chloro-14-(4-methylphenyl)sulfonyl-1,4,9,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one
CID 68522082
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
17-chloro-14-(4-methylphenyl)sulfonyl-1,4,9,14,16-pentazatetracyclo[8.7.0.03,8.011,15]heptadeca-3(8),4,6,9,11(15),12,16-heptaen-2-one;hydrochloride
CID 68522085
CID 164970592
CID 164970592
N-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-6-yl]-N-cyclopropylformamide
CID 154633635
2-chloro-4-(4-fluoro-3-methylphenyl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 118053070
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
5-fluoro-6-methyl-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 137352450
2-chloro-4-(5-fluoro-1-methylindol-3-yl)-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 166477668
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414

Frequently Asked Questions

What is the IUPAC name of 8-chloro-13-methyl-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?
The IUPAC name of 8-chloro-13-methyl-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 (CID 68523112) is 8-chloro-13-methyl-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.
What is the SMILES notation for 8-chloro-13-methyl-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?
The canonical SMILES for 8-chloro-13-methyl-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 is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4sc(C)cc4nc32)cc1.
What is the InChIKey of 8-chloro-13-methyl-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?
The InChIKey is FKVPQBRXICPIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN4O3S2/c1-10-3-5-12(6-4-10)29(26,27)23-8-7-13-16(23)22-19(20)24-17(13)21-14-9-11(2)28-15(14)18(24)25/h3-9H,1-2H3.
What are the key properties of 8-chloro-13-methyl-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?
8-chloro-13-methyl-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 has a molecular weight of 444.93 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-13-methyl-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 is sourced from PubChem (CID 68523112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).