(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one

C13H18N2O3S — CID 71022185

IUPAC(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC[C@H]1CN(S(C)(=O)=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C13H18N2O3S/c1-4-10-9-15(19(3,17)18)12-8-6-5-7-11(12)14(2)13(10)16/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyKXDXWXVOCVSMKK-JTQLQIEISA-N
MW282.36 g/mol
LogP1.46
Rot. Bonds2

About (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one

(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one (PubChem CID 71022185) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one.

Molecular Properties

Compound Name(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one
PubChem CID71022185
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one
SMILESCC[C@H]1CN(S(C)(=O)=O)c2ccccc2N(C)C1=O
InChIInChI=1S/C13H18N2O3S/c1-4-10-9-15(19(3,17)18)12-8-6-5-7-11(12)14(2)13(10)16/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1
InChIKeyKXDXWXVOCVSMKK-JTQLQIEISA-N
XLogP1.46
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The IUPAC name of (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one (CID 71022185) is (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one.
What is the SMILES notation for (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The canonical SMILES for (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one is CC[C@H]1CN(S(C)(=O)=O)c2ccccc2N(C)C1=O.
What is the InChIKey of (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one?
The InChIKey is KXDXWXVOCVSMKK-JTQLQIEISA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-4-10-9-15(19(3,17)18)12-8-6-5-7-11(12)14(2)13(10)16/h5-8,10H,4,9H2,1-3H3/t10-/m0/s1.
What are the key properties of (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one?
(3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one has a molecular weight of 282.36 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethyl-1-methyl-5-methylsulfonyl-3,4-dihydro-1,5-benzodiazepin-2-one is sourced from PubChem (CID 71022185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).