5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

C22H21BrN4O3S — CID 98162451

About 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one

5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 98162451) has the molecular formula C22H21BrN4O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-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-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
• PubChem CID: 98162451
• Molecular Formula: C22H21BrN4O3S
• Molecular Weight: 501.41 g/mol
• Exact Mass: 500.05
• IUPAC Name: 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-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(Br)cc2)cc2c(=O)n3cccc(C)c3nc2n1[C@H](C)CC
• InChI: InChI=1S/C22H21BrN4O3S/c1-4-14(3)27-19(24)18(31(29,30)16-9-7-15(23)8-10-16)12-17-21(27)25-20-13(2)6-5-11-26(20)22(17)28/h5-12,14,24H,4H2,1-3H3/b24-19-/t14-/m1/s1
• InChIKey: TTZYKKOPOJKHNI-QSUUMFCUSA-N
• XLogP: 4.00
• TPSA: 97.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-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-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 98162451) is 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-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-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-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-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-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(Br)cc2)cc2c(=O)n3cccc(C)c3nc2n1[C@H](C)CC.

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

The InChIKey is TTZYKKOPOJKHNI-QSUUMFCUSA-N. The full InChI is InChI=1S/C22H21BrN4O3S/c1-4-14(3)27-19(24)18(31(29,30)16-9-7-15(23)8-10-16)12-17-21(27)25-20-13(2)6-5-11-26(20)22(17)28/h5-12,14,24H,4H2,1-3H3/b24-19-/t14-/m1/s1.

What are the key properties of 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?

5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 501.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-bromophenyl)sulfonyl-7-[(2R)-butan-2-yl]-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 98162451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).