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

C23H21BrN4O3S — CID 5172332

IUPAC5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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)c3nc2n1C1CCCC1
InChIInChI=1S/C23H21BrN4O3S/c1-14-5-4-12-27-21(14)26-22-18(23(27)29)13-19(20(25)28(22)16-6-2-3-7-16)32(30,31)17-10-8-15(24)9-11-17/h4-5,8-13,16,25H,2-3,6-7H2,1H3/b25-20-
InChIKeyKNUMWUMNJWSODS-QQTULTPQSA-N
MW513.42 g/mol
LogP4.15
Rot. Bonds3

About 5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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-cyclopentyl-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 5172332) has the molecular formula C23H21BrN4O3S and a molecular weight of 513.42 g/mol. Its IUPAC name is 5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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 Name5-(4-bromophenyl)sulfonyl-7-cyclopentyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one
PubChem CID5172332
Molecular FormulaC23H21BrN4O3S
Molecular Weight513.42 g/mol
Exact Mass512.05
IUPAC Name5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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)c3nc2n1C1CCCC1
InChIInChI=1S/C23H21BrN4O3S/c1-14-5-4-12-27-21(14)26-22-18(23(27)29)13-19(20(25)28(22)16-6-2-3-7-16)32(30,31)17-10-8-15(24)9-11-17/h4-5,8-13,16,25H,2-3,6-7H2,1H3/b25-20-
InChIKeyKNUMWUMNJWSODS-QQTULTPQSA-N
XLogP4.15
TPSA97.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.15
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 5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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-cyclopentyl-6-imino-11-methyl-1,7,9-triazatricyclo[8.4.0.03,8]tetradeca-3(8),4,9,11,13-pentaen-2-one (CID 5172332) is 5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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)c3nc2n1C1CCCC1.
What is the InChIKey of 5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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 KNUMWUMNJWSODS-QQTULTPQSA-N. The full InChI is InChI=1S/C23H21BrN4O3S/c1-14-5-4-12-27-21(14)26-22-18(23(27)29)13-19(20(25)28(22)16-6-2-3-7-16)32(30,31)17-10-8-15(24)9-11-17/h4-5,8-13,16,25H,2-3,6-7H2,1H3/b25-20-.
What are the key properties of 5-(4-bromophenyl)sulfonyl-7-cyclopentyl-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-cyclopentyl-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 513.42 g/mol, XLogP of 4.15, 3 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-cyclopentyl-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 5172332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).