(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone

C17H24N2O3S — CID 71933742

IUPAC(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone
SMILESCN1CCN(C(=O)C2(S(C)(=O)=O)CCCC2)Cc2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-18-11-12-19(13-14-7-3-4-8-15(14)18)16(20)17(23(2,21)22)9-5-6-10-17/h3-4,7-8H,5-6,9-13H2,1-2H3
InChIKeyZOQCUQGIRVLNBB-UHFFFAOYSA-N
MW336.46 g/mol
LogP1.82
Rot. Bonds2

About (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone

(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone (PubChem CID 71933742) has the molecular formula C17H24N2O3S and a molecular weight of 336.46 g/mol. Its IUPAC name is (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone.

Molecular Properties

Compound Name(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone
PubChem CID71933742
Molecular FormulaC17H24N2O3S
Molecular Weight336.46 g/mol
Exact Mass336.15
IUPAC Name(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone
SMILESCN1CCN(C(=O)C2(S(C)(=O)=O)CCCC2)Cc2ccccc21
InChIInChI=1S/C17H24N2O3S/c1-18-11-12-19(13-14-7-3-4-8-15(14)18)16(20)17(23(2,21)22)9-5-6-10-17/h3-4,7-8H,5-6,9-13H2,1-2H3
InChIKeyZOQCUQGIRVLNBB-UHFFFAOYSA-N
XLogP1.82
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone?
The IUPAC name of (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone (CID 71933742) is (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone.
What is the SMILES notation for (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone?
The canonical SMILES for (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone is CN1CCN(C(=O)C2(S(C)(=O)=O)CCCC2)Cc2ccccc21.
What is the InChIKey of (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone?
The InChIKey is ZOQCUQGIRVLNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S/c1-18-11-12-19(13-14-7-3-4-8-15(14)18)16(20)17(23(2,21)22)9-5-6-10-17/h3-4,7-8H,5-6,9-13H2,1-2H3.
What are the key properties of (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone?
(1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone has a molecular weight of 336.46 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl)-(1-methylsulfonylcyclopentyl)methanone is sourced from PubChem (CID 71933742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).