2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H13F3N2O2S — CID 60891603

IUPAC2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C12H13F3N2O2S/c1-17(9-12(13,14)15)20(18,19)11-7-3-2-5-10(11)6-4-8-16/h2-3,5,7H,8-9,16H2,1H3
InChIKeyCPGACLNQGVXZAX-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.18
Rot. Bonds3

About 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 60891603) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID60891603
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCN(CC(F)(F)F)S(=O)(=O)c1ccccc1C#CCN
InChIInChI=1S/C12H13F3N2O2S/c1-17(9-12(13,14)15)20(18,19)11-7-3-2-5-10(11)6-4-8-16/h2-3,5,7H,8-9,16H2,1H3
InChIKeyCPGACLNQGVXZAX-UHFFFAOYSA-N
XLogP1.18
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminoprop-1-ynyl)-N-(furan-2-ylmethyl)-N-methylbenzenesulfonamide
CID 60845519
2-(3-aminoprop-1-ynyl)-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63228327
4-(3-aminoprop-1-ynyl)-2-chloro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60891421
2-(3-aminoprop-1-ynyl)-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 61455868
2-(3-aminoprop-1-ynyl)-N-ethyl-N-(2-hydroxyethyl)benzenesulfonamide
CID 54880356
2-hydrazinyl-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60890269
2-(3-aminoprop-1-ynyl)-N-(2-ethoxyethyl)-N-ethylbenzenesulfonamide
CID 63692385
2-amino-3-fluoro-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62058300
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-N-methylethanesulfonamide
CID 54966428
2-amino-N-methyl-N-(2,2,2-trifluoroethyl)pyridine-3-sulfonamide
CID 62146162
N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 60762861
2-(3-aminoprop-1-ynyl)-N-(4-fluorophenyl)benzenesulfonamide
CID 60845512

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 60891603) is 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is CN(CC(F)(F)F)S(=O)(=O)c1ccccc1C#CCN.
What is the InChIKey of 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is CPGACLNQGVXZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-17(9-12(13,14)15)20(18,19)11-7-3-2-5-10(11)6-4-8-16/h2-3,5,7H,8-9,16H2,1H3.
What are the key properties of 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 306.31 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminoprop-1-ynyl)-N-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 60891603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).