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

C13H18N2O3S — CID 82007664

IUPAC6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC(C)C1CNc2cccc(S(C)(=O)=O)c2NC1=O
InChIInChI=1S/C13H18N2O3S/c1-8(2)9-7-14-10-5-4-6-11(19(3,17)18)12(10)15-13(9)16/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)
InChIKeyPJSBOZLBYVRJAB-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.73
Rot. Bonds2

About 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one

6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (PubChem CID 82007664) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.

Molecular Properties

Compound Name6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
PubChem CID82007664
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one
SMILESCC(C)C1CNc2cccc(S(C)(=O)=O)c2NC1=O
InChIInChI=1S/C13H18N2O3S/c1-8(2)9-7-14-10-5-4-6-11(19(3,17)18)12(10)15-13(9)16/h4-6,8-9,14H,7H2,1-3H3,(H,15,16)
InChIKeyPJSBOZLBYVRJAB-UHFFFAOYSA-N
XLogP1.73
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The IUPAC name of 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one (CID 82007664) is 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one.
What is the SMILES notation for 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The canonical SMILES for 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is CC(C)C1CNc2cccc(S(C)(=O)=O)c2NC1=O.
What is the InChIKey of 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
The InChIKey is PJSBOZLBYVRJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)9-7-14-10-5-4-6-11(19(3,17)18)12(10)15-13(9)16/h4-6,8-9,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one?
6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one has a molecular weight of 282.37 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonyl-3-propan-2-yl-1,2,3,5-tetrahydro-1,5-benzodiazepin-4-one is sourced from PubChem (CID 82007664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).