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

C17H16ClN3O4S — CID 22516486

IUPACN-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2
InChIInChI=1S/C17H16ClN3O4S/c1-9-3-4-11(18)7-14(9)21-26(24,25)12-5-6-13-15(8-12)20-17(23)10(2)16(22)19-13/h3-8,10,21H,1-2H3,(H,19,22)(H,20,23)
InChIKeyQVSVMSVEVCUDJY-UHFFFAOYSA-N
MW393.85 g/mol
LogP2.98
Rot. Bonds3

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

N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516486) has the molecular formula C17H16ClN3O4S and a molecular weight of 393.85 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516486
Molecular FormulaC17H16ClN3O4S
Molecular Weight393.85 g/mol
Exact Mass393.06
IUPAC NameN-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2
InChIInChI=1S/C17H16ClN3O4S/c1-9-3-4-11(18)7-14(9)21-26(24,25)12-5-6-13-15(8-12)20-17(23)10(2)16(22)19-13/h3-8,10,21H,1-2H3,(H,19,22)(H,20,23)
InChIKeyQVSVMSVEVCUDJY-UHFFFAOYSA-N
XLogP2.98
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.85
LogP ≤ 52.98
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

N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
N-benzyl-N-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005293
6-{[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]sulfonyl}-1,4-dihydroquinoxaline-2,3-dione
CID 16003433
3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516524
N-[5-[(3-chlorophenyl)sulfamoyl]-2-methylphenyl]cyclopropanecarboxamide
CID 4877395
N-methyl-N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16010102
N-(3-ethylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16189415
N-mesityl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005447
N-(3-fluoro-4-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 16016980
3-methyl-2,4-dioxo-N-(2,4,6-trimethylphenyl)-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516525
N-[(4-chlorophenyl)methyl]-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516568
N-(2-ethylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005292

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516486) is N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1ccc(Cl)cc1NS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)C(=O)N2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is QVSVMSVEVCUDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4S/c1-9-3-4-11(18)7-14(9)21-26(24,25)12-5-6-13-15(8-12)20-17(23)10(2)16(22)19-13/h3-8,10,21H,1-2H3,(H,19,22)(H,20,23).
What are the key properties of N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 393.85 g/mol, XLogP of 2.98, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).