cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone

C15H20N2O3S — CID 110876567

IUPACcyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CCC2)c2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)17-11-5-10-16(15(18)12-6-4-7-12)13-8-2-3-9-14(13)17/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyCRFOXJMXIKUZHN-UHFFFAOYSA-N
MW308.40 g/mol
LogP1.99
Rot. Bonds2

About cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone

cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone (PubChem CID 110876567) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone.

Molecular Properties

Compound Namecyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
PubChem CID110876567
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Namecyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone
SMILESCS(=O)(=O)N1CCCN(C(=O)C2CCC2)c2ccccc21
InChIInChI=1S/C15H20N2O3S/c1-21(19,20)17-11-5-10-16(15(18)12-6-4-7-12)13-8-2-3-9-14(13)17/h2-3,8-9,12H,4-7,10-11H2,1H3
InChIKeyCRFOXJMXIKUZHN-UHFFFAOYSA-N
XLogP1.99
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cyclopropyl-(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)methanone
CID 110876555
cyclopropyl-[5-(3-fluoro-4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
CID 91911973
cyclopropyl-[5-(5-methyl-1H-pyrazole-3-carbonyl)-3,4-dihydro-2H-1,5-benzodiazepin-1-yl]methanone
CID 91924237
(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-(1-methylsulfonylpiperidin-4-yl)methanone
CID 110636855
5-(cyclohexanecarbonyl)-1-methyl-3,4-dihydro-1,5-benzodiazepin-2-one
CID 118740681
cyclohexyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537371
cyclobutyl-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)methanone
CID 110713013
N-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-4-yl)cyclohexanecarboxamide
CID 110424130
cyclopropyl-(5-hydroxy-2,3,4,5-tetrahydro-1-benzazepin-1-yl)methanone
CID 104537354
(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-cycloheptylmethanone
CID 114335609
1-methylsulfonyl-3,4-dihydro-2H-quinoline
CID 669103
(1-methyl-3,4-dihydro-2H-1,5-benzodiazepin-5-yl)-pyrrolidin-3-ylmethanone;dihydrochloride
CID 119889173

Frequently Asked Questions

What is the IUPAC name of cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
The IUPAC name of cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone (CID 110876567) is cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone.
What is the SMILES notation for cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
The canonical SMILES for cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone is CS(=O)(=O)N1CCCN(C(=O)C2CCC2)c2ccccc21.
What is the InChIKey of cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
The InChIKey is CRFOXJMXIKUZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-21(19,20)17-11-5-10-16(15(18)12-6-4-7-12)13-8-2-3-9-14(13)17/h2-3,8-9,12H,4-7,10-11H2,1H3.
What are the key properties of cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone?
cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone has a molecular weight of 308.40 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-(5-methylsulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-1-yl)methanone is sourced from PubChem (CID 110876567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).