3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide

C12H25NO3S — CID 58124147

IUPAC3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide
SMILESCC(C)C(C(=O)NCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-9(2)10(12(3,4)5)11(14)13-7-8-17(6,15)16/h9-10H,7-8H2,1-6H3,(H,13,14)
InChIKeyHZVLBIWHUHOLQU-UHFFFAOYSA-N
MW263.40 g/mol
LogP1.47
Rot. Bonds5

About 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide

3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide (PubChem CID 58124147) has the molecular formula C12H25NO3S and a molecular weight of 263.40 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide
PubChem CID58124147
Molecular FormulaC12H25NO3S
Molecular Weight263.40 g/mol
Exact Mass263.16
IUPAC Name3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide
SMILESCC(C)C(C(=O)NCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C12H25NO3S/c1-9(2)10(12(3,4)5)11(14)13-7-8-17(6,15)16/h9-10H,7-8H2,1-6H3,(H,13,14)
InChIKeyHZVLBIWHUHOLQU-UHFFFAOYSA-N
XLogP1.47
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide?
The IUPAC name of 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide (CID 58124147) is 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide?
The canonical SMILES for 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide is CC(C)C(C(=O)NCCS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide?
The InChIKey is HZVLBIWHUHOLQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO3S/c1-9(2)10(12(3,4)5)11(14)13-7-8-17(6,15)16/h9-10H,7-8H2,1-6H3,(H,13,14).
What are the key properties of 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide?
3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide has a molecular weight of 263.40 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-methylsulfonylethyl)-2-propan-2-ylbutanamide is sourced from PubChem (CID 58124147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).