7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

C18H19N5O4S — CID 46341334

IUPAC7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2N1
InChIInChI=1S/C18H19N5O4S/c24-17-12-18(25)21-15-11-13(4-5-14(15)20-17)28(26,27)23-9-7-22(8-10-23)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,24)(H,21,25)
InChIKeyDWFRANJYCIPFOA-UHFFFAOYSA-N
MW401.45 g/mol
LogP0.87
Rot. Bonds3

About 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione

7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (PubChem CID 46341334) has the molecular formula C18H19N5O4S and a molecular weight of 401.45 g/mol. Its IUPAC name is 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
PubChem CID46341334
Molecular FormulaC18H19N5O4S
Molecular Weight401.45 g/mol
Exact Mass401.12
IUPAC Name7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
SMILESO=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2N1
InChIInChI=1S/C18H19N5O4S/c24-17-12-18(25)21-15-11-13(4-5-14(15)20-17)28(26,27)23-9-7-22(8-10-23)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,24)(H,21,25)
InChIKeyDWFRANJYCIPFOA-UHFFFAOYSA-N
XLogP0.87
TPSA111.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 50.87
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
7-piperidin-1-ylsulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949437
7-[4-(2-methoxyphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 46341329
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-1,4-benzothiazine
CID 46283650
1-methyl-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-3H-indol-2-one
CID 113098307
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
7-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20876188
6-(4-pyridin-2-ylpiperazin-1-yl)sulfonylchromen-2-one
CID 55560079
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)-4-pyridin-2-ylpiperazine
CID 55346773
7-(1,4-dioxa-8-azaspiro[4.5]decan-8-ylsulfonyl)-1,5-dihydro-1,5-benzodiazepine-2,4-dione
CID 20949435
formic acid;1-(3-phenylphenyl)sulfonyl-4-pyridin-2-ylpiperazine
CID 172910349
5-[4-(2-fluorophenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one
CID 113076621

Frequently Asked Questions

What is the IUPAC name of 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione (CID 46341334) is 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is O=C1CC(=O)Nc2cc(S(=O)(=O)N3CCN(c4ccccn4)CC3)ccc2N1.
What is the InChIKey of 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
The InChIKey is DWFRANJYCIPFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S/c24-17-12-18(25)21-15-11-13(4-5-14(15)20-17)28(26,27)23-9-7-22(8-10-23)16-3-1-2-6-19-16/h1-6,11H,7-10,12H2,(H,20,24)(H,21,25).
What are the key properties of 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione?
7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione has a molecular weight of 401.45 g/mol, XLogP of 0.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-1,5-dihydro-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 46341334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).