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

C21H24N4O4S — CID 20876188

IUPAC7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1
InChIInChI=1S/C21H24N4O4S/c1-14-3-4-15(2)19(11-14)24-7-9-25(10-8-24)30(28,29)16-5-6-17-18(12-16)23-21(27)13-20(26)22-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyROZYGMMGJJSSJI-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.10
Rot. Bonds3

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

7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 20876188) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID20876188
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1
InChIInChI=1S/C21H24N4O4S/c1-14-3-4-15(2)19(11-14)24-7-9-25(10-8-24)30(28,29)16-5-6-17-18(12-16)23-21(27)13-20(26)22-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)(H,23,27)
InChIKeyROZYGMMGJJSSJI-UHFFFAOYSA-N
XLogP2.10
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 785540
7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341336
7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341329
5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydrobenzimidazol-2-one
CID 18524431
7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
1-(2,5-dimethylphenyl)-4-(3-pyrrolidin-1-ylsulfonylphenyl)sulfonylpiperazine
CID 650477
1-(4-tert-butylphenyl)sulfonyl-4-(2,5-dimethylphenyl)piperazine
CID 2192290
6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
CID 7359204
7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341334
1-(2,5-dimethylphenyl)-4-(4-pyrazol-1-ylphenyl)sulfonylpiperazine
CID 20914787
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-6-methyl-4H-1,4-benzoxazin-3-one
CID 22548357
1-(2,4-dimethylphenyl)-4-(3,4-dimethylphenyl)sulfonylpiperazine
CID 1293254

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 20876188) is 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is Cc1ccc(C)c(N2CCN(S(=O)(=O)c3ccc4c(c3)NC(=O)CC(=O)N4)CC2)c1.
What is the InChIKey of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is ROZYGMMGJJSSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-14-3-4-15(2)19(11-14)24-7-9-25(10-8-24)30(28,29)16-5-6-17-18(12-16)23-21(27)13-20(26)22-17/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)(H,23,27).
What are the key properties of 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 428.51 g/mol, XLogP of 2.10, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 20876188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).