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

C20H17BrN4O4S — CID 4045115

IUPAC5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-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)n3ccccc3nc2n1CCOC
InChIInChI=1S/C20H17BrN4O4S/c1-29-11-10-25-18(22)16(30(27,28)14-7-5-13(21)6-8-14)12-15-19(25)23-17-4-2-3-9-24(17)20(15)26/h2-9,12,22H,10-11H2,1H3/b22-18-
InChIKeyXIVOGMYHBGHIFD-PYCFMQQDSA-N
MW489.35 g/mol
LogP2.37
Rot. Bonds5

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

5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (PubChem CID 4045115) has the molecular formula C20H17BrN4O4S and a molecular weight of 489.35 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID4045115
Molecular FormulaC20H17BrN4O4S
Molecular Weight489.35 g/mol
Exact Mass488.02
IUPAC Name5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-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)n3ccccc3nc2n1CCOC
InChIInChI=1S/C20H17BrN4O4S/c1-29-11-10-25-18(22)16(30(27,28)14-7-5-13(21)6-8-14)12-15-19(25)23-17-4-2-3-9-24(17)20(15)26/h2-9,12,22H,10-11H2,1H3/b22-18-
InChIKeyXIVOGMYHBGHIFD-PYCFMQQDSA-N
XLogP2.37
TPSA106.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.35
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-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-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 4045115) is 5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-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-6-imino-7-(2-methoxyethyl)-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-6-imino-7-(2-methoxyethyl)-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)n3ccccc3nc2n1CCOC.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
The InChIKey is XIVOGMYHBGHIFD-PYCFMQQDSA-N. The full InChI is InChI=1S/C20H17BrN4O4S/c1-29-11-10-25-18(22)16(30(27,28)14-7-5-13(21)6-8-14)12-15-19(25)23-17-4-2-3-9-24(17)20(15)26/h2-9,12,22H,10-11H2,1H3/b22-18-.
What are the key properties of 5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one?
5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one has a molecular weight of 489.35 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)sulfonyl-6-imino-7-(2-methoxyethyl)-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one is sourced from PubChem (CID 4045115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).