1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione

C13H24N2O4S — CID 106733752

IUPAC1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CC(C)N(CCS(=O)(=O)C(C)(C)C)C1=O
InChIInChI=1S/C13H24N2O4S/c1-9-8-11(16)14-10(2)12(17)15(9)6-7-20(18,19)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,16)
InChIKeySRDHTZYMXGQLPT-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.33
Rot. Bonds3

About 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione

1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione (PubChem CID 106733752) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
PubChem CID106733752
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Name1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione
SMILESCC1NC(=O)CC(C)N(CCS(=O)(=O)C(C)(C)C)C1=O
InChIInChI=1S/C13H24N2O4S/c1-9-8-11(16)14-10(2)12(17)15(9)6-7-20(18,19)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,16)
InChIKeySRDHTZYMXGQLPT-UHFFFAOYSA-N
XLogP0.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione (CID 106733752) is 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione is CC1NC(=O)CC(C)N(CCS(=O)(=O)C(C)(C)C)C1=O.
What is the InChIKey of 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
The InChIKey is SRDHTZYMXGQLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-9-8-11(16)14-10(2)12(17)15(9)6-7-20(18,19)13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,16).
What are the key properties of 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione?
1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione has a molecular weight of 304.41 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfonylethyl)-3,7-dimethyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 106733752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).