3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide

C11H20ClF3N2O2S — CID 79585238

IUPAC3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20ClF3N2O2S/c1-9(4-12)7-20(18,19)16-5-10-2-3-17(6-10)8-11(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyGGCUZMADHNFZAK-UHFFFAOYSA-N
MW336.81 g/mol
LogP1.66
Rot. Bonds7

About 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide

3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide (PubChem CID 79585238) has the molecular formula C11H20ClF3N2O2S and a molecular weight of 336.81 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide
PubChem CID79585238
Molecular FormulaC11H20ClF3N2O2S
Molecular Weight336.81 g/mol
Exact Mass336.09
IUPAC Name3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide
SMILESCC(CCl)CS(=O)(=O)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C11H20ClF3N2O2S/c1-9(4-12)7-20(18,19)16-5-10-2-3-17(6-10)8-11(13,14)15/h9-10,16H,2-8H2,1H3
InChIKeyGGCUZMADHNFZAK-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.81
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethylsulfonyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 115900778
2-chloro-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]acetamide
CID 50989385
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
3-chloro-N-(2-cyclopropylethyl)-2-methylpropane-1-sulfonamide
CID 79588548
1-(4-hydroxy-2-methylpentyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]urea
CID 111454527
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164
(2R)-2-amino-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propanamide;dihydrochloride
CID 119854697
5-amino-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 104684171
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]formamide
CID 64992436
N-[(1-ethylpiperidin-3-yl)methyl]-2,2,2-trifluoroethanesulfonamide
CID 71194517
1-cyclohexyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60856486
3-chloro-2-methyl-N-[(1-methylpiperidin-2-yl)methyl]propane-1-sulfonamide
CID 79585876

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide (CID 79585238) is 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide is CC(CCl)CS(=O)(=O)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide?
The InChIKey is GGCUZMADHNFZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20ClF3N2O2S/c1-9(4-12)7-20(18,19)16-5-10-2-3-17(6-10)8-11(13,14)15/h9-10,16H,2-8H2,1H3.
What are the key properties of 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide?
3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide has a molecular weight of 336.81 g/mol, XLogP of 1.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propane-1-sulfonamide is sourced from PubChem (CID 79585238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).