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

C20H22N4O5S — CID 46341329

IUPAC7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)CC1
InChIInChI=1S/C20H22N4O5S/c1-29-18-5-3-2-4-17(18)23-8-10-24(11-9-23)30(27,28)14-6-7-15-16(12-14)22-20(26)13-19(25)21-15/h2-7,12H,8-11,13H2,1H3,(H,21,25)(H,22,26)
InChIKeyXRLIXFVXYBFXHZ-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.49
Rot. Bonds4

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

7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 46341329) has the molecular formula C20H22N4O5S and a molecular weight of 430.49 g/mol. Its IUPAC name is 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID46341329
Molecular FormulaC20H22N4O5S
Molecular Weight430.49 g/mol
Exact Mass430.13
IUPAC Name7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESCOc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)CC1
InChIInChI=1S/C20H22N4O5S/c1-29-18-5-3-2-4-17(18)23-8-10-24(11-9-23)30(27,28)14-6-7-15-16(12-14)22-20(26)13-19(25)21-15/h2-7,12H,8-11,13H2,1H3,(H,21,25)(H,22,26)
InChIKeyXRLIXFVXYBFXHZ-UHFFFAOYSA-N
XLogP1.49
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341336
1-(3,4-dimethoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1201987
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20876188
7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341334
2-methoxy-5-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonylbenzoic acid
CID 2324705
7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
1-(3,5-dichlorophenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 2741701
5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 113076621
1-(4-fluoro-2-methoxyphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1085530
1-(2-methoxy-4-methylphenyl)sulfonyl-4-(2-methoxyphenyl)piperazine
CID 1143543
1-[(2,2-diphenyl-1,3-benzodioxol-5-yl)sulfonyl]-4-(2-methoxyphenyl)piperazine
CID 10482055
1-(2-methoxyphenyl)-4-(4-nitrophenyl)sulfonylpiperazine
CID 1087313

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 46341329) is 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is COc1ccccc1N1CCN(S(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)CC1.
What is the InChIKey of 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is XRLIXFVXYBFXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5S/c1-29-18-5-3-2-4-17(18)23-8-10-24(11-9-23)30(27,28)14-6-7-15-16(12-14)22-20(26)13-19(25)21-15/h2-7,12H,8-11,13H2,1H3,(H,21,25)(H,22,26).
What are the key properties of 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 430.49 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 46341329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).