3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide

C9H18ClNO3S — CID 64630190

IUPAC3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
SMILESCC(CS(C)(=O)=O)NC(=O)C(C)(C)CCl
InChIInChI=1S/C9H18ClNO3S/c1-7(5-15(4,13)14)11-8(12)9(2,3)6-10/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyWXYUEQHKSJQPNC-UHFFFAOYSA-N
MW255.77 g/mol
LogP0.80
Rot. Bonds5

About 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide

3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide (PubChem CID 64630190) has the molecular formula C9H18ClNO3S and a molecular weight of 255.77 g/mol. Its IUPAC name is 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide.

Molecular Properties

Compound Name3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
PubChem CID64630190
Molecular FormulaC9H18ClNO3S
Molecular Weight255.77 g/mol
Exact Mass255.07
IUPAC Name3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide
SMILESCC(CS(C)(=O)=O)NC(=O)C(C)(C)CCl
InChIInChI=1S/C9H18ClNO3S/c1-7(5-15(4,13)14)11-8(12)9(2,3)6-10/h7H,5-6H2,1-4H3,(H,11,12)
InChIKeyWXYUEQHKSJQPNC-UHFFFAOYSA-N
XLogP0.80
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.77
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide?
The IUPAC name of 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide (CID 64630190) is 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide.
What is the SMILES notation for 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide?
The canonical SMILES for 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide is CC(CS(C)(=O)=O)NC(=O)C(C)(C)CCl.
What is the InChIKey of 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide?
The InChIKey is WXYUEQHKSJQPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClNO3S/c1-7(5-15(4,13)14)11-8(12)9(2,3)6-10/h7H,5-6H2,1-4H3,(H,11,12).
What are the key properties of 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide?
3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide has a molecular weight of 255.77 g/mol, XLogP of 0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2,2-dimethyl-N-(1-methylsulfonylpropan-2-yl)propanamide is sourced from PubChem (CID 64630190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).