N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide

C21H25N3O3S — CID 145058173

IUPACN-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1/C=C/c1cccc2c1NCCC(=O)N2
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)24-28(26,27)18-10-5-4-7-15(18)11-12-16-8-6-9-17-20(16)22-14-13-19(25)23-17/h4-12,22,24H,13-14H2,1-3H3,(H,23,25)/b12-11+
InChIKeyVLHVMZUBRNKLRQ-VAWYXSNFSA-N
MW399.52 g/mol
LogP3.69
Rot. Bonds4

About N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide

N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide (PubChem CID 145058173) has the molecular formula C21H25N3O3S and a molecular weight of 399.52 g/mol. Its IUPAC name is N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide
PubChem CID145058173
Molecular FormulaC21H25N3O3S
Molecular Weight399.52 g/mol
Exact Mass399.16
IUPAC NameN-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccccc1/C=C/c1cccc2c1NCCC(=O)N2
InChIInChI=1S/C21H25N3O3S/c1-21(2,3)24-28(26,27)18-10-5-4-7-15(18)11-12-16-8-6-9-17-20(16)22-14-13-19(25)23-17/h4-12,22,24H,13-14H2,1-3H3,(H,23,25)/b12-11+
InChIKeyVLHVMZUBRNKLRQ-VAWYXSNFSA-N
XLogP3.69
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]benzonitrile
CID 2814936
N-(3-methylphenyl)-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
CID 16195467
2-[(E)-2-[(4R)-4-methyl-
CID 121278065
N-[4-[[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]sulfonyl]phenyl]acetamide
CID 646423
N-ethyl-N-((2-hydroxyquinolin-3-yl)methyl)benzenesulfonamide
CID 665999
N~1~-(2,5-dimethylphenyl)-N~2~-(phenylsulfonyl)glycinamide
CID 891601
N-(2,5-Dimethylphenyl)-2-[N-(2-phenylethyl)benzenesulfonamido]acetamide
CID 1141975
N-(4-{[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl}phenyl)acetamide
CID 1265650
N-tert-butyl-3-(4-methyl-N-(4-methylphenyl)sulfonylanilino)propanamide
CID 2488724
N-(2,5-dimethylphenyl)-4-[methyl-(4-methylphenyl)sulfonylamino]butanamide
CID 3143546
N-{4-[(4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl}acetamide
CID 3423822
4-methyl-5-(phenylsulfonyl)-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 3773819

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide (CID 145058173) is N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccccc1/C=C/c1cccc2c1NCCC(=O)N2.
What is the InChIKey of N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide?
The InChIKey is VLHVMZUBRNKLRQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H25N3O3S/c1-21(2,3)24-28(26,27)18-10-5-4-7-15(18)11-12-16-8-6-9-17-20(16)22-14-13-19(25)23-17/h4-12,22,24H,13-14H2,1-3H3,(H,23,25)/b12-11+.
What are the key properties of N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide?
N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide has a molecular weight of 399.52 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(E)-2-(2-oxo-1,3,4,5-tetrahydro-1,5-benzodiazepin-6-yl)ethenyl]benzenesulfonamide is sourced from PubChem (CID 145058173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).