N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

C17H16BrN3O4S — CID 22516477

IUPACN-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)ccc1Br
InChIInChI=1S/C17H16BrN3O4S/c1-9-7-11(3-5-13(9)18)21-26(24,25)12-4-6-14-15(8-12)20-17(23)10(2)16(22)19-14/h3-8,10,21H,1-2H3,(H,19,22)(H,20,23)
InChIKeyBIWDWDCCUJXZQD-UHFFFAOYSA-N
MW438.30 g/mol
LogP3.09
Rot. Bonds3

About N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide

N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516477) has the molecular formula C17H16BrN3O4S and a molecular weight of 438.30 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516477
Molecular FormulaC17H16BrN3O4S
Molecular Weight438.30 g/mol
Exact Mass437.00
IUPAC NameN-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)ccc1Br
InChIInChI=1S/C17H16BrN3O4S/c1-9-7-11(3-5-13(9)18)21-26(24,25)12-4-6-14-15(8-12)20-17(23)10(2)16(22)19-14/h3-8,10,21H,1-2H3,(H,19,22)(H,20,23)
InChIKeyBIWDWDCCUJXZQD-UHFFFAOYSA-N
XLogP3.09
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.30
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2,4-dioxo-N-[4-(trifluoromethyl)phenyl]-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516538
3-amino-4-bromo-N-(4-bromo-3-methylphenyl)benzenesulfonamide
CID 115328671
4-bromo-N-(3-fluoro-4-methylphenyl)-3-methylbenzenesulfonamide
CID 7939142
N-cyclopentyl-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 46271707
N-(4-bromo-3-methylphenyl)-2,3-dihydro-1H-isoindole-5-sulfonamide
CID 107421746
3-methyl-N-(4-methylcyclohexyl)-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 126457205
4-methoxy-N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 110405960
4-bromo-N-(4-tert-butylphenyl)-3-methylbenzenesulfonamide
CID 7938742
N-(4-bromo-3-methylphenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 39825061
4-bromo-3-fluoro-N-(3-fluoro-4-methylphenyl)benzenesulfonamide
CID 97162019
4-bromo-N-(3,4-dimethylphenyl)-3-fluorobenzenesulfonamide
CID 97161938
3-chloro-4-methoxy-N-(3-methyl-2-oxo-1,3-dihydroindol-5-yl)benzenesulfonamide
CID 110405985

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516477) is N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1cc(NS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)ccc1Br.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is BIWDWDCCUJXZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN3O4S/c1-9-7-11(3-5-13(9)18)21-26(24,25)12-4-6-14-15(8-12)20-17(23)10(2)16(22)19-14/h3-8,10,21H,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 438.30 g/mol, XLogP of 3.09, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).