N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide

C20H21N3O4S — CID 166403637

IUPACN-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCN(S(C)(=O)=O)c3ccccc3C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-19(24)21-17-10-8-15(9-11-17)20(25)22-12-13-23(28(2,26)27)18-7-5-4-6-16(18)14-22/h3-11H,1,12-14H2,2H3,(H,21,24)
InChIKeyRBXLXGWUSSHKGF-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.23
Rot. Bonds4

About N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide

N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide (PubChem CID 166403637) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide
PubChem CID166403637
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C(=O)N2CCN(S(C)(=O)=O)c3ccccc3C2)cc1
InChIInChI=1S/C20H21N3O4S/c1-3-19(24)21-17-10-8-15(9-11-17)20(25)22-12-13-23(28(2,26)27)18-7-5-4-6-16(18)14-22/h3-11H,1,12-14H2,2H3,(H,21,24)
InChIKeyRBXLXGWUSSHKGF-UHFFFAOYSA-N
XLogP2.23
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide 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

N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]benzamide
CID 75395066
N-[4-(8-acetamido-3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]prop-2-enamide
CID 166411781
N-[4-[4-(3-chloro-2-methylphenyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166411849
N-[4-[4-(4-fluorobenzoyl)-1,4-diazepane-1-carbonyl]phenyl]prop-2-enamide
CID 166411881
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]acetamide
CID 690423
N-[4-[4-(2-morpholin-4-yl-2-oxoacetyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166403525
N-[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methanesulfonamide
CID 2977810
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
N-[4-[5-(methylsulfamoyl)-2,3-dihydroindole-1-carbonyl]phenyl]prop-2-enamide
CID 166411880
N-[4-(4-methyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)phenyl]prop-2-enamide
CID 166420494
N-[4-[4-(3-methyl-1,2-oxazole-5-carbonyl)piperazine-1-carbonyl]phenyl]prop-2-enamide
CID 166409111
N-[4-(3,4-dimethyl-5-oxopiperazine-1-carbonyl)phenyl]prop-2-enamide
CID 154794332

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide (CID 166403637) is N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C(=O)N2CCN(S(C)(=O)=O)c3ccccc3C2)cc1.
What is the InChIKey of N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide?
The InChIKey is RBXLXGWUSSHKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-3-19(24)21-17-10-8-15(9-11-17)20(25)22-12-13-23(28(2,26)27)18-7-5-4-6-16(18)14-22/h3-11H,1,12-14H2,2H3,(H,21,24).
What are the key properties of N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide?
N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl)phenyl]prop-2-enamide is sourced from PubChem (CID 166403637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).