2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one

C11H22N2O3S — CID 47027720

IUPAC2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)10(14)12-6-5-7-13(9-8-12)17(4,15)16/h5-9H2,1-4H3
InChIKeyGWSGDXSEEOBEOQ-UHFFFAOYSA-N
MW262.37 g/mol
LogP0.53
Rot. Bonds1

About 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one

2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one (PubChem CID 47027720) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
PubChem CID47027720
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one
SMILESCC(C)(C)C(=O)N1CCCN(S(C)(=O)=O)CC1
InChIInChI=1S/C11H22N2O3S/c1-11(2,3)10(14)12-6-5-7-13(9-8-12)17(4,15)16/h5-9H2,1-4H3
InChIKeyGWSGDXSEEOBEOQ-UHFFFAOYSA-N
XLogP0.53
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The IUPAC name of 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one (CID 47027720) is 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one is CC(C)(C)C(=O)N1CCCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
The InChIKey is GWSGDXSEEOBEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-11(2,3)10(14)12-6-5-7-13(9-8-12)17(4,15)16/h5-9H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one?
2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one has a molecular weight of 262.37 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-(4-methylsulfonyl-1,4-diazepan-1-yl)propan-1-one is sourced from PubChem (CID 47027720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).