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

C24H17BrN4O3S — CID 3725756

IUPAC7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-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)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C24H17BrN4O3S/c25-17-9-11-18(12-10-17)33(31,32)20-14-19-23(27-21-8-4-5-13-28(21)24(19)30)29(22(20)26)15-16-6-2-1-3-7-16/h1-14,26H,15H2/b26-22+
InChIKeyVBNNHNNJKYBLJM-XTCLZLMSSA-N
MW521.40 g/mol
LogP3.77
Rot. Bonds4

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

7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 3725756) has the molecular formula C24H17BrN4O3S and a molecular weight of 521.40 g/mol. Its IUPAC name is 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID3725756
Molecular FormulaC24H17BrN4O3S
Molecular Weight521.40 g/mol
Exact Mass520.02
IUPAC Name7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-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)n3ccccc3nc2n1Cc1ccccc1
InChIInChI=1S/C24H17BrN4O3S/c25-17-9-11-18(12-10-17)33(31,32)20-14-19-23(27-21-8-4-5-13-28(21)24(19)30)29(22(20)26)15-16-6-2-1-3-7-16/h1-14,26H,15H2/b26-22+
InChIKeyVBNNHNNJKYBLJM-XTCLZLMSSA-N
XLogP3.77
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.40
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The IUPAC name of 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 3725756) is 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-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 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The canonical SMILES for 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-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)n3ccccc3nc2n1Cc1ccccc1.
What is the InChIKey of 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is VBNNHNNJKYBLJM-XTCLZLMSSA-N. The full InChI is InChI=1S/C24H17BrN4O3S/c25-17-9-11-18(12-10-17)33(31,32)20-14-19-23(27-21-8-4-5-13-28(21)24(19)30)29(22(20)26)15-16-6-2-1-3-7-16/h1-14,26H,15H2/b26-22+.
What are the key properties of 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 521.40 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-5-(4-bromophenyl)sulfonyl-6-imino-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 3725756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).