5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide

C12H15F3N2O2S — CID 115409035

IUPAC5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC(F)F)c1cc(CNC2CC2)ccc1F
InChIInChI=1S/C12H15F3N2O2S/c13-10-4-1-8(6-16-9-2-3-9)5-11(10)20(18,19)17-7-12(14)15/h1,4-5,9,12,16-17H,2-3,6-7H2
InChIKeyJMRCRADKQNKDNM-UHFFFAOYSA-N
MW308.33 g/mol
LogP1.62
Rot. Bonds7

About 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide

5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide (PubChem CID 115409035) has the molecular formula C12H15F3N2O2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
PubChem CID115409035
Molecular FormulaC12H15F3N2O2S
Molecular Weight308.33 g/mol
Exact Mass308.08
IUPAC Name5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
SMILESO=S(=O)(NCC(F)F)c1cc(CNC2CC2)ccc1F
InChIInChI=1S/C12H15F3N2O2S/c13-10-4-1-8(6-16-9-2-3-9)5-11(10)20(18,19)17-7-12(14)15/h1,4-5,9,12,16-17H,2-3,6-7H2
InChIKeyJMRCRADKQNKDNM-UHFFFAOYSA-N
XLogP1.62
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[(cyclopropylamino)methyl]-N-(2-ethoxyethyl)-2-fluorobenzenesulfonamide
CID 106019464
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
CID 115409061
2-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)furan-3-sulfonamide
CID 115409144
4-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)thiophene-2-sulfonamide
CID 113304220
5-[(cyclopropylamino)methyl]-2-fluoro-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 106031635
N-(cyclobutylmethyl)-4-[(cyclopropylamino)methyl]-2-fluorobenzenesulfonamide
CID 106024371
4-[(cyclopropylamino)methyl]-2-methoxy-N-(2-methylpropyl)benzenesulfonamide
CID 102704471
2-chloro-5-[(cyclopropylamino)methyl]-N-(2-methoxypropyl)benzenesulfonamide
CID 102701595
3-(2,2-difluoroethylsulfamoyl)-4-fluorobenzoic acid
CID 113303553
N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 115409199
4-[(cyclopropylamino)methyl]-2-fluoro-N-pentan-3-ylbenzenesulfonamide
CID 106031989
3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 115409081

Frequently Asked Questions

What is the IUPAC name of 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide (CID 115409035) is 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide is O=S(=O)(NCC(F)F)c1cc(CNC2CC2)ccc1F.
What is the InChIKey of 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide?
The InChIKey is JMRCRADKQNKDNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O2S/c13-10-4-1-8(6-16-9-2-3-9)5-11(10)20(18,19)17-7-12(14)15/h1,4-5,9,12,16-17H,2-3,6-7H2.
What are the key properties of 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide?
5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide has a molecular weight of 308.33 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide is sourced from PubChem (CID 115409035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).