5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

C14H18N4O2S — CID 79372449

IUPAC5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCCn1cnc(S(=O)(=O)N2CCCNc3ccccc32)c1
InChIInChI=1S/C14H18N4O2S/c1-2-17-10-14(16-11-17)21(19,20)18-9-5-8-15-12-6-3-4-7-13(12)18/h3-4,6-7,10-11,15H,2,5,8-9H2,1H3
InChIKeyFZZWHSJPXDRNCO-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.91
Rot. Bonds3

About 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine

5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (PubChem CID 79372449) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.

Molecular Properties

Compound Name5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
PubChem CID79372449
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine
SMILESCCn1cnc(S(=O)(=O)N2CCCNc3ccccc32)c1
InChIInChI=1S/C14H18N4O2S/c1-2-17-10-14(16-11-17)21(19,20)18-9-5-8-15-12-6-3-4-7-13(12)18/h3-4,6-7,10-11,15H,2,5,8-9H2,1H3
InChIKeyFZZWHSJPXDRNCO-UHFFFAOYSA-N
XLogP1.91
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The IUPAC name of 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine (CID 79372449) is 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine.
What is the SMILES notation for 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The canonical SMILES for 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is CCn1cnc(S(=O)(=O)N2CCCNc3ccccc32)c1.
What is the InChIKey of 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
The InChIKey is FZZWHSJPXDRNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-2-17-10-14(16-11-17)21(19,20)18-9-5-8-15-12-6-3-4-7-13(12)18/h3-4,6-7,10-11,15H,2,5,8-9H2,1H3.
What are the key properties of 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine?
5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine has a molecular weight of 306.39 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylimidazol-4-yl)sulfonyl-1,2,3,4-tetrahydro-1,5-benzodiazepine is sourced from PubChem (CID 79372449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).