4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C12H16N2O4S — CID 65365799

IUPAC4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C12H16N2O4S/c1-18-6-7-19(16,17)14-8-10-4-2-3-5-11(10)13-12(15)9-14/h2-5H,6-9H2,1H3,(H,13,15)
InChIKeyNJXLAFUOASUXAK-UHFFFAOYSA-N
MW284.34 g/mol
LogP0.42
Rot. Bonds4

About 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365799) has the molecular formula C12H16N2O4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365799
Molecular FormulaC12H16N2O4S
Molecular Weight284.34 g/mol
Exact Mass284.08
IUPAC Name4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCOCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C12H16N2O4S/c1-18-6-7-19(16,17)14-8-10-4-2-3-5-11(10)13-12(15)9-14/h2-5H,6-9H2,1H3,(H,13,15)
InChIKeyNJXLAFUOASUXAK-UHFFFAOYSA-N
XLogP0.42
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-ethylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365747
4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365240
2-oxo-N-propyl-3,5-dihydro-1H-1,4-benzodiazepine-4-sulfonamide
CID 114810171
(3S)-3-[(2S)-butan-2-yl]-4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292609
ethyl N-[(2-oxo-3,5-dihydro-1H-1,4-benzodiazepin-4-yl)sulfonyl]carbamate
CID 114464529
4-[(2-methyl-1H-imidazol-5-yl)sulfonyl]-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 65365291
2-(2-methoxyethylsulfonyl)-3,4-dihydro-1H-isoquinolin-5-amine
CID 55014169
3-cycloheptyl-4-(2-methoxyethyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
CID 163292906
4-[2-(3-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66085634
4-[2-(4-aminophenoxy)ethylsulfonyl]piperazine-2,6-dione
CID 66084276
4-(2-methylsulfonylethylsulfonyl)piperazine-2,6-dione
CID 66084609
2-(1,3-dihydroisoindol-2-ylmethyl)-5-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]methoxy]pyran-4-one
CID 135151865

Frequently Asked Questions

What is the IUPAC name of 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365799) is 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is COCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is NJXLAFUOASUXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4S/c1-18-6-7-19(16,17)14-8-10-4-2-3-5-11(10)13-12(15)9-14/h2-5H,6-9H2,1H3,(H,13,15).
What are the key properties of 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 284.34 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methoxyethylsulfonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).