2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one

C13H18N2O3S — CID 104517918

IUPAC2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
SMILESCC(C(=O)N1CCCNc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-10(19(2,17)18)13(16)15-9-5-8-14-11-6-3-4-7-12(11)15/h3-4,6-7,10,14H,5,8-9H2,1-2H3
InChIKeyGUWFXYAHYOQVKP-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.27
Rot. Bonds2

About 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one

2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one (PubChem CID 104517918) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one.

Molecular Properties

Compound Name2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
PubChem CID104517918
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one
SMILESCC(C(=O)N1CCCNc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C13H18N2O3S/c1-10(19(2,17)18)13(16)15-9-5-8-14-11-6-3-4-7-12(11)15/h3-4,6-7,10,14H,5,8-9H2,1-2H3
InChIKeyGUWFXYAHYOQVKP-UHFFFAOYSA-N
XLogP1.27
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 12858798
4-methyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)pentan-1-one
CID 64851404
1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)prop-2-yn-1-one
CID 115311260
piperidin-1-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 79156252
cyclopropyl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851401
(2-methyl-3-pyridinyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311089
(4-bromophenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311188
(2,5-dimethylpyrazol-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 66128403
(2-methylfuran-3-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64852371
(2,3-dimethylphenyl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 64851593
pyridazin-4-yl(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 104671715
(2-methylthiolan-2-yl)-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)methanone
CID 115311105

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
The IUPAC name of 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one (CID 104517918) is 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one.
What is the SMILES notation for 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
The canonical SMILES for 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one is CC(C(=O)N1CCCNc2ccccc21)S(C)(=O)=O.
What is the InChIKey of 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
The InChIKey is GUWFXYAHYOQVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-10(19(2,17)18)13(16)15-9-5-8-14-11-6-3-4-7-12(11)15/h3-4,6-7,10,14H,5,8-9H2,1-2H3.
What are the key properties of 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one?
2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one has a molecular weight of 282.36 g/mol, XLogP of 1.27, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfonyl-1-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)propan-1-one is sourced from PubChem (CID 104517918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).