6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one

C14H18N2O3S — CID 82008505

IUPAC6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
SMILESCS(=O)(=O)c1cccc2c1NC(=O)C1(CCCC1)CN2
InChIInChI=1S/C14H18N2O3S/c1-20(18,19)11-6-4-5-10-12(11)16-13(17)14(9-15-10)7-2-3-8-14/h4-6,15H,2-3,7-9H2,1H3,(H,16,17)
InChIKeyHRUKYEDFQUYJPG-UHFFFAOYSA-N
MW294.38 g/mol
LogP2.01
Rot. Bonds1

About 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one

6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one (PubChem CID 82008505) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one.

Molecular Properties

Compound Name6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
PubChem CID82008505
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one
SMILESCS(=O)(=O)c1cccc2c1NC(=O)C1(CCCC1)CN2
InChIInChI=1S/C14H18N2O3S/c1-20(18,19)11-6-4-5-10-12(11)16-13(17)14(9-15-10)7-2-3-8-14/h4-6,15H,2-3,7-9H2,1H3,(H,16,17)
InChIKeyHRUKYEDFQUYJPG-UHFFFAOYSA-N
XLogP2.01
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
The IUPAC name of 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one (CID 82008505) is 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one.
What is the SMILES notation for 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
The canonical SMILES for 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one is CS(=O)(=O)c1cccc2c1NC(=O)C1(CCCC1)CN2.
What is the InChIKey of 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
The InChIKey is HRUKYEDFQUYJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-20(18,19)11-6-4-5-10-12(11)16-13(17)14(9-15-10)7-2-3-8-14/h4-6,15H,2-3,7-9H2,1H3,(H,16,17).
What are the key properties of 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one?
6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one has a molecular weight of 294.38 g/mol, XLogP of 2.01, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylsulfonylspiro[2,5-dihydro-1H-1,5-benzodiazepine-3,1'-cyclopentane]-4-one is sourced from PubChem (CID 82008505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).