3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide

C13H18F2N2O2S — CID 115409081

IUPAC3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)F)cc1CNC1CC1
InChIInChI=1S/C13H18F2N2O2S/c1-9-2-5-12(20(18,19)17-8-13(14)15)6-10(9)7-16-11-3-4-11/h2,5-6,11,13,16-17H,3-4,7-8H2,1H3
InChIKeyLWXUADWZRKLDIQ-UHFFFAOYSA-N
MW304.36 g/mol
LogP1.79
Rot. Bonds7

About 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide

3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide (PubChem CID 115409081) has the molecular formula C13H18F2N2O2S and a molecular weight of 304.36 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
PubChem CID115409081
Molecular FormulaC13H18F2N2O2S
Molecular Weight304.36 g/mol
Exact Mass304.11
IUPAC Name3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCC(F)F)cc1CNC1CC1
InChIInChI=1S/C13H18F2N2O2S/c1-9-2-5-12(20(18,19)17-8-13(14)15)6-10(9)7-16-11-3-4-11/h2,5-6,11,13,16-17H,3-4,7-8H2,1H3
InChIKeyLWXUADWZRKLDIQ-UHFFFAOYSA-N
XLogP1.79
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(cyclopropylamino)methyl]-4-fluoro-5-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 81427917
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzenesulfonamide
CID 55100399
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
CID 115409256
3-chloro-4-[(cyclopropylamino)methyl]-N-propylbenzenesulfonamide
CID 107091304
N-(cyclobutylmethyl)-3-[(cyclopropylamino)methyl]-4-fluorobenzenesulfonamide
CID 106024971
5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-fluorobenzenesulfonamide
CID 115409035
3-[(cyclopropylamino)methyl]-4-fluoro-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 106030111
3-bromo-5-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-2-methylbenzenesulfonamide
CID 115409061
N-[3-(cyclopropylamino)propyl]-3-fluoro-4-methylbenzenesulfonamide
CID 43598658
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

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide?
The IUPAC name of 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide (CID 115409081) is 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCC(F)F)cc1CNC1CC1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide?
The InChIKey is LWXUADWZRKLDIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O2S/c1-9-2-5-12(20(18,19)17-8-13(14)15)6-10(9)7-16-11-3-4-11/h2,5-6,11,13,16-17H,3-4,7-8H2,1H3.
What are the key properties of 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide?
3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide has a molecular weight of 304.36 g/mol, XLogP of 1.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide is sourced from PubChem (CID 115409081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).