4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one

C10H20N2O3S — CID 146179525

IUPAC4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one
SMILESCC(C)(C)N1CCCN(S(C)(=O)=O)C(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)11-6-5-7-12(9(13)8-11)16(4,14)15/h5-8H2,1-4H3
InChIKeyGYSOMYUYMLMBEM-UHFFFAOYSA-N
MW248.35 g/mol
LogP0.28
Rot. Bonds1

About 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one

4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one (PubChem CID 146179525) has the molecular formula C10H20N2O3S and a molecular weight of 248.35 g/mol. Its IUPAC name is 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one
PubChem CID146179525
Molecular FormulaC10H20N2O3S
Molecular Weight248.35 g/mol
Exact Mass248.12
IUPAC Name4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one
SMILESCC(C)(C)N1CCCN(S(C)(=O)=O)C(=O)C1
InChIInChI=1S/C10H20N2O3S/c1-10(2,3)11-6-5-7-12(9(13)8-11)16(4,14)15/h5-8H2,1-4H3
InChIKeyGYSOMYUYMLMBEM-UHFFFAOYSA-N
XLogP0.28
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one?
The IUPAC name of 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one (CID 146179525) is 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one?
The canonical SMILES for 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one is CC(C)(C)N1CCCN(S(C)(=O)=O)C(=O)C1.
What is the InChIKey of 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one?
The InChIKey is GYSOMYUYMLMBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O3S/c1-10(2,3)11-6-5-7-12(9(13)8-11)16(4,14)15/h5-8H2,1-4H3.
What are the key properties of 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one?
4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one has a molecular weight of 248.35 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-methylsulfonyl-1,4-diazepan-2-one is sourced from PubChem (CID 146179525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).