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

C24H25ClN4O4S — CID 4042684

About 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-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-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 4042684) has the molecular formula C24H25ClN4O4S and a molecular weight of 501.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
• PubChem CID: 4042684
• Molecular Formula: C24H25ClN4O4S
• Molecular Weight: 501.01 g/mol
• Exact Mass: 500.13
• IUPAC Name: 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-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)n3cc(C)ccc3nc2n1CCCOC(C)C
• InChI: InChI=1S/C24H25ClN4O4S/c1-15(2)33-12-4-11-28-22(26)20(34(31,32)18-8-6-17(25)7-9-18)13-19-23(28)27-21-10-5-16(3)14-29(21)24(19)30/h5-10,13-15,26H,4,11-12H2,1-3H3/b26-22-
• InChIKey: XKVXMDKMOUYIGD-ROMGYVFFSA-N
• XLogP: 3.74
• TPSA: 106.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.01
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-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-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 4042684) is 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-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-13-methyl-7-(3-propan-2-yloxypropyl)-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-13-methyl-7-(3-propan-2-yloxypropyl)-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)n3cc(C)ccc3nc2n1CCCOC(C)C.

What is the InChIKey of 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

The InChIKey is XKVXMDKMOUYIGD-ROMGYVFFSA-N. The full InChI is InChI=1S/C24H25ClN4O4S/c1-15(2)33-12-4-11-28-22(26)20(34(31,32)18-8-6-17(25)7-9-18)13-19-23(28)27-21-10-5-16(3)14-29(21)24(19)30/h5-10,13-15,26H,4,11-12H2,1-3H3/b26-22-.

What are the key properties of 5-(4-chlorophenyl)sulfonyl-6-imino-13-methyl-7-(3-propan-2-yloxypropyl)-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-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 501.01 g/mol, XLogP of 3.74, 7 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-13-methyl-7-(3-propan-2-yloxypropyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 4042684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).