4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

C11H17N3O2S — CID 97383561

IUPAC4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C11H17N3O2S/c1-3-17(15,16)14-8-7-13(2)11-10(9-14)5-4-6-12-11/h4-6H,3,7-9H2,1-2H3
InChIKeyFSYQSHFNIBUZFO-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.68
Rot. Bonds2

About 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine

4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (PubChem CID 97383561) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.

Molecular Properties

Compound Name4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
PubChem CID97383561
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine
SMILESCCS(=O)(=O)N1CCN(C)c2ncccc2C1
InChIInChI=1S/C11H17N3O2S/c1-3-17(15,16)14-8-7-13(2)11-10(9-14)5-4-6-12-11/h4-6H,3,7-9H2,1-2H3
InChIKeyFSYQSHFNIBUZFO-UHFFFAOYSA-N
XLogP0.68
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The IUPAC name of 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine (CID 97383561) is 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine.
What is the SMILES notation for 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The canonical SMILES for 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is CCS(=O)(=O)N1CCN(C)c2ncccc2C1.
What is the InChIKey of 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
The InChIKey is FSYQSHFNIBUZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-17(15,16)14-8-7-13(2)11-10(9-14)5-4-6-12-11/h4-6H,3,7-9H2,1-2H3.
What are the key properties of 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine?
4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine has a molecular weight of 255.34 g/mol, XLogP of 0.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-methyl-3,5-dihydro-2H-pyrido[2,3-e][1,4]diazepine is sourced from PubChem (CID 97383561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).