4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C11H14N2O3S — CID 65365747

IUPAC4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H14N2O3S/c1-2-17(15,16)13-7-9-5-3-4-6-10(9)12-11(14)8-13/h3-6H,2,7-8H2,1H3,(H,12,14)
InChIKeyNDCJENSMKGLTNU-UHFFFAOYSA-N
MW254.31 g/mol
LogP0.79
Rot. Bonds2

About 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365747) has the molecular formula C11H14N2O3S and a molecular weight of 254.31 g/mol. Its IUPAC name is 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365747
Molecular FormulaC11H14N2O3S
Molecular Weight254.31 g/mol
Exact Mass254.07
IUPAC Name4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C11H14N2O3S/c1-2-17(15,16)13-7-9-5-3-4-6-10(9)12-11(14)8-13/h3-6H,2,7-8H2,1H3,(H,12,14)
InChIKeyNDCJENSMKGLTNU-UHFFFAOYSA-N
XLogP0.79
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365747) is 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCS(=O)(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NDCJENSMKGLTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O3S/c1-2-17(15,16)13-7-9-5-3-4-6-10(9)12-11(14)8-13/h3-6H,2,7-8H2,1H3,(H,12,14).
What are the key properties of 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 254.31 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).