7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C20H21ClN4O4S — CID 22516507

IUPAC7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O
InChIInChI=1S/C20H21ClN4O4S/c1-13-19(26)22-17-6-5-16(12-18(17)23-20(13)27)30(28,29)25-9-7-24(8-10-25)15-4-2-3-14(21)11-15/h2-6,11-13H,7-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyDSUQYMDBNSHLAU-UHFFFAOYSA-N
MW448.93 g/mol
LogP2.38
Rot. Bonds3

About 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 22516507) has the molecular formula C20H21ClN4O4S and a molecular weight of 448.93 g/mol. Its IUPAC name is 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID22516507
Molecular FormulaC20H21ClN4O4S
Molecular Weight448.93 g/mol
Exact Mass448.10
IUPAC Name7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O
InChIInChI=1S/C20H21ClN4O4S/c1-13-19(26)22-17-6-5-16(12-18(17)23-20(13)27)30(28,29)25-9-7-24(8-10-25)15-4-2-3-14(21)11-15/h2-6,11-13H,7-10H2,1H3,(H,22,26)(H,23,27)
InChIKeyDSUQYMDBNSHLAU-UHFFFAOYSA-N
XLogP2.38
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.93
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione 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-[[3-[4-(2-chlorophenyl)piperazin-1-yl]-3-oxopropyl]sulfamoyl]phenyl]acetamide
CID 16330427
N-{4-[(2-methyl-4-oxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepin-1-yl)sulfonyl]phenyl}acetamide
CID 2814932
5-[(4-chlorophenyl)sulfonyl]-4-methyl-1,3,4,5-tetrahydro-2H-1,5-benzodiazepin-2-one
CID 2814938
5-(3-chlorophenyl)sulfonyl-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 2814944
N-(3-chloro-4-fluorophenyl)-2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetamide
CID 4884602
N-(2-chlorophenyl)-2-[5-(dimethylsulfamoyl)-2-(ethylamino)anilino]acetamide
CID 4884619
N-(4-chloro-2-fluorophenyl)-2-[(1,4-dimethyl-2,3-dioxoquinoxalin-6-yl)sulfonyl-methylamino]acetamide
CID 16009969
3-methyl-7-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}sulfonyl)-1H-1,5-benzodiazepine-2,4(3H,5H)-dione
CID 20969591
3-methyl-2,4-dioxo-N-phenyl-N-prop-2-enyl-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516479
N-(5-chloro-2-methylphenyl)-3-methyl-2,4-dioxo-1,5-dihydro-1,5-benzodiazepine-7-sulfonamide
CID 22516486
7-(3,5-Dimethylpiperidin-1-yl)sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 22516536
N-[4-[(5-chloro-2-morpholin-4-ylphenyl)sulfamoyl]phenyl]acetamide
CID 2100353

Frequently Asked Questions

What is the IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 22516507) is 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is CC1C(=O)Nc2ccc(S(=O)(=O)N3CCN(c4cccc(Cl)c4)CC3)cc2NC1=O.
What is the InChIKey of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is DSUQYMDBNSHLAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O4S/c1-13-19(26)22-17-6-5-16(12-18(17)23-20(13)27)30(28,29)25-9-7-24(8-10-25)15-4-2-3-14(21)11-15/h2-6,11-13H,7-10H2,1H3,(H,22,26)(H,23,27).
What are the key properties of 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 448.93 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(3-chlorophenyl)piperazin-1-yl]sulfonyl-3-methyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 22516507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).