2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

C9H16ClF3N2O3S — CID 79585653

IUPAC2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(CCl)CS(=O)(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H16ClF3N2O3S/c1-7(3-10)5-19(17,18)15(2)4-8(16)14-6-9(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyWNBIRRUVLNCLFF-UHFFFAOYSA-N
MW324.75 g/mol
LogP0.80
Rot. Bonds7

About 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide

2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79585653) has the molecular formula C9H16ClF3N2O3S and a molecular weight of 324.75 g/mol. Its IUPAC name is 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79585653
Molecular FormulaC9H16ClF3N2O3S
Molecular Weight324.75 g/mol
Exact Mass324.05
IUPAC Name2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(CCl)CS(=O)(=O)N(C)CC(=O)NCC(F)(F)F
InChIInChI=1S/C9H16ClF3N2O3S/c1-7(3-10)5-19(17,18)15(2)4-8(16)14-6-9(11,12)13/h7H,3-6H2,1-2H3,(H,14,16)
InChIKeyWNBIRRUVLNCLFF-UHFFFAOYSA-N
XLogP0.80
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.75
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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Related Compounds

2-[(3-chloro-2-methylpropyl)sulfonyl-ethylamino]-N-ethylacetamide
CID 79585552
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-2-methylpropanoate
CID 79586368
methyl 3-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]propanoate
CID 79585964
2-[3-hydroxybutyl(methyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 111488551
2-[(3-chloro-2-methylpropyl)sulfonyl-propylamino]-N-propylacetamide
CID 79585925
N-(2-amino-2-methylpropyl)-2-[ethylsulfonyl(methyl)amino]acetamide
CID 119627585
2-methyl-3-[methyl-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]amino]-3-oxopropanoic acid
CID 114897590
2-(2-methoxypropylamino)-N-(2,2,2-trifluoroethyl)acetamide
CID 102698001
2-[methyl(pyridin-3-ylsulfonyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 47029650
N-methyl-3-oxo-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]butanamide
CID 54876595
2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 78787831
2-[methyl(1-pyridin-3-ylethyl)amino]-N-(2,2,2-trifluoroethyl)acetamide
CID 71906399

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide (CID 79585653) is 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is CC(CCl)CS(=O)(=O)N(C)CC(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is WNBIRRUVLNCLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClF3N2O3S/c1-7(3-10)5-19(17,18)15(2)4-8(16)14-6-9(11,12)13/h7H,3-6H2,1-2H3,(H,14,16).
What are the key properties of 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide?
2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 324.75 g/mol, XLogP of 0.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-methylpropyl)sulfonyl-methylamino]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79585653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).