1-methylsulfonyl-1,4-diazepan-5-one

C6H12N2O3S — CID 60709226

IUPAC1-methylsulfonyl-1,4-diazepan-5-one
SMILESCS(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C6H12N2O3S/c1-12(10,11)8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
InChIKeyCXDINOYHSMGRLE-UHFFFAOYSA-N
MW192.24 g/mol
LogP-1.23
Rot. Bonds1

About 1-methylsulfonyl-1,4-diazepan-5-one

1-methylsulfonyl-1,4-diazepan-5-one (PubChem CID 60709226) has the molecular formula C6H12N2O3S and a molecular weight of 192.24 g/mol. Its IUPAC name is 1-methylsulfonyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-methylsulfonyl-1,4-diazepan-5-one
PubChem CID60709226
Molecular FormulaC6H12N2O3S
Molecular Weight192.24 g/mol
Exact Mass192.06
IUPAC Name1-methylsulfonyl-1,4-diazepan-5-one
SMILESCS(=O)(=O)N1CCNC(=O)CC1
InChIInChI=1S/C6H12N2O3S/c1-12(10,11)8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
InChIKeyCXDINOYHSMGRLE-UHFFFAOYSA-N
XLogP-1.23
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-1,4-diazepan-5-one?
The IUPAC name of 1-methylsulfonyl-1,4-diazepan-5-one (CID 60709226) is 1-methylsulfonyl-1,4-diazepan-5-one.
What is the SMILES notation for 1-methylsulfonyl-1,4-diazepan-5-one?
The canonical SMILES for 1-methylsulfonyl-1,4-diazepan-5-one is CS(=O)(=O)N1CCNC(=O)CC1.
What is the InChIKey of 1-methylsulfonyl-1,4-diazepan-5-one?
The InChIKey is CXDINOYHSMGRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2O3S/c1-12(10,11)8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9).
What are the key properties of 1-methylsulfonyl-1,4-diazepan-5-one?
1-methylsulfonyl-1,4-diazepan-5-one has a molecular weight of 192.24 g/mol, XLogP of -1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-1,4-diazepan-5-one is sourced from PubChem (CID 60709226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).