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

C19H13Cl2N5O3S — CID 68522085

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;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4ncccc4nc32)cc1.Cl
InChIInChI=1S/C19H12ClN5O3S.ClH/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;1H
InChIKeyBAYSDACGOIOYHM-UHFFFAOYSA-N
MW462.32 g/mol
LogP3.21
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;hydrochloride

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 (PubChem CID 68522085) has the molecular formula C19H13Cl2N5O3S and a molecular weight of 462.32 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;hydrochloride.

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;hydrochloride
PubChem CID68522085
Molecular FormulaC19H13Cl2N5O3S
Molecular Weight462.32 g/mol
Exact Mass461.01
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;hydrochloride
SMILESCc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4ncccc4nc32)cc1.Cl
InChIInChI=1S/C19H12ClN5O3S.ClH/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;1H
InChIKeyBAYSDACGOIOYHM-UHFFFAOYSA-N
XLogP3.21
TPSA99.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 53.21
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;hydrochloride with MolForge

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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;hydrochloride?
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;hydrochloride (CID 68522085) 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;hydrochloride.
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;hydrochloride?
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;hydrochloride is Cc1ccc(S(=O)(=O)n2ccc3c2nc(Cl)n2c(=O)c4ncccc4nc32)cc1.Cl.
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;hydrochloride?
The InChIKey is BAYSDACGOIOYHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClN5O3S.ClH/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;1H.
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;hydrochloride?
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 has a molecular weight of 462.32 g/mol, XLogP of 3.21, 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;hydrochloride is sourced from PubChem (CID 68522085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).