2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide

C9H19NO3S — CID 61149530

IUPAC2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide
SMILESCC(C)(C)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-9(2,3)8(11)10-6-5-7-14(4,12)13/h5-7H2,1-4H3,(H,10,11)
InChIKeyLMJISYUISSCFRF-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.58
Rot. Bonds4

About 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide

2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide (PubChem CID 61149530) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide
PubChem CID61149530
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide
SMILESCC(C)(C)C(=O)NCCCS(C)(=O)=O
InChIInChI=1S/C9H19NO3S/c1-9(2,3)8(11)10-6-5-7-14(4,12)13/h5-7H2,1-4H3,(H,10,11)
InChIKeyLMJISYUISSCFRF-UHFFFAOYSA-N
XLogP0.58
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide?
The IUPAC name of 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide (CID 61149530) is 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide.
What is the SMILES notation for 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide?
The canonical SMILES for 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide is CC(C)(C)C(=O)NCCCS(C)(=O)=O.
What is the InChIKey of 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide?
The InChIKey is LMJISYUISSCFRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-9(2,3)8(11)10-6-5-7-14(4,12)13/h5-7H2,1-4H3,(H,10,11).
What are the key properties of 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide?
2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide has a molecular weight of 221.32 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-(3-methylsulfonylpropyl)propanamide is sourced from PubChem (CID 61149530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).