5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C23H16ClN5O3S — CID 1305500

IUPAC5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIInChI=1S/C23H16ClN5O3S/c24-16-6-8-17(9-7-16)33(31,32)19-12-18-22(27-20-5-1-2-11-28(20)23(18)30)29(21(19)25)14-15-4-3-10-26-13-15/h1-13,25H,14H2/b25-21+
InChIKeyINOFLMNTNXKLHS-NJNXFGOHSA-N
MW477.93 g/mol
LogP3.06
Rot. Bonds4

About 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 1305500) has the molecular formula C23H16ClN5O3S and a molecular weight of 477.93 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID1305500
Molecular FormulaC23H16ClN5O3S
Molecular Weight477.93 g/mol
Exact Mass477.07
IUPAC Name5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
SMILES[H]/N=c1\c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1
InChIInChI=1S/C23H16ClN5O3S/c24-16-6-8-17(9-7-16)33(31,32)19-12-18-22(27-20-5-1-2-11-28(20)23(18)30)29(21(19)25)14-15-4-3-10-26-13-15/h1-13,25H,14H2/b25-21+
InChIKeyINOFLMNTNXKLHS-NJNXFGOHSA-N
XLogP3.06
TPSA110.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.93
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 1305500) is 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.
What is the SMILES notation for 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is [H]/N=c1\c(S(=O)(=O)c2ccc(Cl)cc2)cc2c(=O)n3ccccc3nc2n1Cc1cccnc1.
What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is INOFLMNTNXKLHS-NJNXFGOHSA-N. The full InChI is InChI=1S/C23H16ClN5O3S/c24-16-6-8-17(9-7-16)33(31,32)19-12-18-22(27-20-5-1-2-11-28(20)23(18)30)29(21(19)25)14-15-4-3-10-26-13-15/h1-13,25H,14H2/b25-21+.
What are the key properties of 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 477.93 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)sulfonyl-6-imino-7-(pyridin-3-ylmethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 1305500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).