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

C19H21N3O4S — CID 22516524

IUPAC3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1
InChIInChI=1S/C19H21N3O4S/c1-12-3-5-14(6-4-12)9-10-20-27(25,26)15-7-8-16-17(11-15)22-19(24)13(2)18(23)21-16/h3-8,11,13,20H,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBJPLLMUIWJCXCF-UHFFFAOYSA-N
MW387.46 g/mol
LogP2.04
Rot. Bonds5

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

3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (PubChem CID 22516524) has the molecular formula C19H21N3O4S and a molecular weight of 387.46 g/mol. Its IUPAC name is 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
PubChem CID22516524
Molecular FormulaC19H21N3O4S
Molecular Weight387.46 g/mol
Exact Mass387.13
IUPAC Name3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
SMILESCc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1
InChIInChI=1S/C19H21N3O4S/c1-12-3-5-14(6-4-12)9-10-20-27(25,26)15-7-8-16-17(11-15)22-19(24)13(2)18(23)21-16/h3-8,11,13,20H,9-10H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyBJPLLMUIWJCXCF-UHFFFAOYSA-N
XLogP2.04
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 52.04
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-(4-{[(3-phenylpropyl)amino]sulfonyl}phenyl)acetamide
CID 2164921
N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
N-(4-(((2-Phenylethyl)amino)sulfonyl)phenyl)ethanamide
CID 669172
N-[4-(4-Methyl-benzylsulfamoyl)-phenyl]-acetamide
CID 669174
2-[(E)-2-[(4R)-4-methyl-
CID 121278065
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
2-[(4-acetamidophenyl)sulfonylamino]-N-(3-phenylpropyl)acetamide
CID 2445868
3-[(4-acetamidophenyl)sulfonylamino]-N-[2-(4-fluorophenyl)ethyl]propanamide
CID 2451587
N-{4-[(4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl}acetamide
CID 3423822
N-benzyl-N-methyl-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 12005293
1,5-Dimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1,5-benzodiazepine-2,4-dione
CID 16017064
N-(2,5-Dimethylphenyl)-3-(2-oxo-2,3,4,5-tetrahydro-1H-1-benzazepine-7-sulfonamido)propanamide
CID 16024566

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The IUPAC name of 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide (CID 22516524) is 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide.
What is the SMILES notation for 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The canonical SMILES for 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is Cc1ccc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)C(C)C(=O)N3)cc1.
What is the InChIKey of 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
The InChIKey is BJPLLMUIWJCXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O4S/c1-12-3-5-14(6-4-12)9-10-20-27(25,26)15-7-8-16-17(11-15)22-19(24)13(2)18(23)21-16/h3-8,11,13,20H,9-10H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide?
3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide has a molecular weight of 387.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[2-(4-methylphenyl)ethyl]-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide is sourced from PubChem (CID 22516524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).