1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one

C13H27NO3S — CID 129036793

IUPAC1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN(CCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-12(2,3)11(15)10-14(13(4,5)6)8-9-18(7,16)17/h8-10H2,1-7H3
InChIKeyVTGNHENADFHSPD-UHFFFAOYSA-N
MW277.43 g/mol
LogP1.75
Rot. Bonds5

About 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one

1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one (PubChem CID 129036793) has the molecular formula C13H27NO3S and a molecular weight of 277.43 g/mol. Its IUPAC name is 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one
PubChem CID129036793
Molecular FormulaC13H27NO3S
Molecular Weight277.43 g/mol
Exact Mass277.17
IUPAC Name1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)CN(CCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H27NO3S/c1-12(2,3)11(15)10-14(13(4,5)6)8-9-18(7,16)17/h8-10H2,1-7H3
InChIKeyVTGNHENADFHSPD-UHFFFAOYSA-N
XLogP1.75
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one (CID 129036793) is 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)CN(CCS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one?
The InChIKey is VTGNHENADFHSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3S/c1-12(2,3)11(15)10-14(13(4,5)6)8-9-18(7,16)17/h8-10H2,1-7H3.
What are the key properties of 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one?
1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one has a molecular weight of 277.43 g/mol, XLogP of 1.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[tert-butyl(2-methylsulfonylethyl)amino]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 129036793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).