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

C16H16N2O3S — CID 3773819

IUPAC5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-12-11-16(19)17-14-9-5-6-10-15(14)18(12)22(20,21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,17,19)
InChIKeyWKAKKENQVYZMLT-UHFFFAOYSA-N
MW316.38 g/mol
LogP2.61
Rot. Bonds2

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

5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (PubChem CID 3773819) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
PubChem CID3773819
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC Name5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one
SMILESCC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16N2O3S/c1-12-11-16(19)17-14-9-5-6-10-15(14)18(12)22(20,21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,17,19)
InChIKeyWKAKKENQVYZMLT-UHFFFAOYSA-N
XLogP2.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The IUPAC name of 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one (CID 3773819) is 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one.
What is the SMILES notation for 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The canonical SMILES for 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is CC1CC(=O)Nc2ccccc2N1S(=O)(=O)c1ccccc1.
What is the InChIKey of 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
The InChIKey is WKAKKENQVYZMLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-12-11-16(19)17-14-9-5-6-10-15(14)18(12)22(20,21)13-7-3-2-4-8-13/h2-10,12H,11H2,1H3,(H,17,19).
What are the key properties of 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one?
5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one has a molecular weight of 316.38 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzenesulfonyl)-4-methyl-3,4-dihydro-1H-1,5-benzodiazepin-2-one is sourced from PubChem (CID 3773819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).