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

C19H12ClN5O3S — CID 68522082

IUPAC17-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4ncccc4nc32)cc1
InChIInChI=1S/C19H12ClN5O3S/c1-11-4-6-12(7-5-11)29(27,28)24-10-8-13-16(24)23-19(20)25-17(13)22-14-3-2-9-21-15(14)18(25)26/h2-10H,1H3
InChIKeyUKJHMCJGJPILSD-UHFFFAOYSA-N
MW425.86 g/mol
LogP2.79
Rot. Bonds2

About 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

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 (PubChem CID 68522082) has the molecular formula C19H12ClN5O3S and a molecular weight of 425.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name17-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
PubChem CID68522082
Molecular FormulaC19H12ClN5O3S
Molecular Weight425.86 g/mol
Exact Mass425.03
IUPAC Name17-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
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4ncccc4nc32)cc1
InChIInChI=1S/C19H12ClN5O3S/c1-11-4-6-12(7-5-11)29(27,28)24-10-8-13-16(24)23-19(20)25-17(13)22-14-3-2-9-21-15(14)18(25)26/h2-10H,1H3
InChIKeyUKJHMCJGJPILSD-UHFFFAOYSA-N
XLogP2.79
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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
1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 69081244
CID 164970592
CID 164970592
2-(4-methylphenyl)-1-(4-methylphenyl)sulfonylimidazole
CID 110537991
4-chloro-7-[7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidin-4-yl]pyrrolo[2,3-d]pyrimidine
CID 175673414
1-(4-methoxyphenyl)sulfonylpyrrolo[2,3-b]pyridine
CID 166595155
4-iodo-7-(4-methylphenyl)sulfonylpyrrolo[2,3-d]pyrimidine
CID 58691740
2-[4-chloro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-5-yl]-N-methylethanamine
CID 67216563

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4ncccc4nc32)cc1.
What is the InChIKey of 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?
The InChIKey is UKJHMCJGJPILSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S/c1-11-4-6-12(7-5-11)29(27,28)24-10-8-13-16(24)23-19(20)25-17(13)22-14-3-2-9-21-15(14)18(25)26/h2-10H,1H3.
What are the key properties of 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?
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 has a molecular weight of 425.86 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 68522082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).