4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

C13H18N2O3S — CID 65365240

IUPAC4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C13H18N2O3S/c1-2-3-8-19(17,18)15-9-11-6-4-5-7-12(11)14-13(16)10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)
InChIKeyZHEOYGPKHNSFHR-UHFFFAOYSA-N
MW282.36 g/mol
LogP1.57
Rot. Bonds4

About 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one

4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (PubChem CID 65365240) has the molecular formula C13H18N2O3S and a molecular weight of 282.36 g/mol. Its IUPAC name is 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
PubChem CID65365240
Molecular FormulaC13H18N2O3S
Molecular Weight282.36 g/mol
Exact Mass282.10
IUPAC Name4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one
SMILESCCCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1
InChIInChI=1S/C13H18N2O3S/c1-2-3-8-19(17,18)15-9-11-6-4-5-7-12(11)14-13(16)10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16)
InChIKeyZHEOYGPKHNSFHR-UHFFFAOYSA-N
XLogP1.57
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The IUPAC name of 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one (CID 65365240) is 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one.
What is the SMILES notation for 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The canonical SMILES for 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is CCCCS(=O)(=O)N1CC(=O)Nc2ccccc2C1.
What is the InChIKey of 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
The InChIKey is ZHEOYGPKHNSFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-2-3-8-19(17,18)15-9-11-6-4-5-7-12(11)14-13(16)10-15/h4-7H,2-3,8-10H2,1H3,(H,14,16).
What are the key properties of 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one?
4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one has a molecular weight of 282.36 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfonyl-3,5-dihydro-1H-1,4-benzodiazepin-2-one is sourced from PubChem (CID 65365240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).