N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide

C14H22F2N2O2S — CID 115409256

IUPACN-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(F)F)ccc1CC
InChIInChI=1S/C14H22F2N2O2S/c1-3-7-17-9-12-8-13(6-5-11(12)4-2)21(19,20)18-10-14(15)16/h5-6,8,14,17-18H,3-4,7,9-10H2,1-2H3
InChIKeyPEJVFKFEMHBMFU-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.29
Rot. Bonds9

About N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide

N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide (PubChem CID 115409256) has the molecular formula C14H22F2N2O2S and a molecular weight of 320.41 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
PubChem CID115409256
Molecular FormulaC14H22F2N2O2S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC NameN-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide
SMILESCCCNCc1cc(S(=O)(=O)NCC(F)F)ccc1CC
InChIInChI=1S/C14H22F2N2O2S/c1-3-7-17-9-12-8-13(6-5-11(12)4-2)21(19,20)18-10-14(15)16/h5-6,8,14,17-18H,3-4,7,9-10H2,1-2H3
InChIKeyPEJVFKFEMHBMFU-UHFFFAOYSA-N
XLogP2.29
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-fluoro-N-(2-methoxypropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 102701601
3,4-diethyl-N-[2-(propylamino)ethyl]benzenesulfonamide;hydrochloride
CID 120716186
4-methyl-N-(2-methylsulfanylpropyl)-3-(propylaminomethyl)benzenesulfonamide
CID 106077660
N-(2,2-difluoroethyl)-1-propyl-5-(propylaminomethyl)pyrrole-3-sulfonamide
CID 115409245
2,5-dichloro-N-(2,2-difluoroethyl)-3-(propylaminomethyl)benzenesulfonamide
CID 115409045
2-bromo-N-(2,2-difluoroethyl)-4-(propylaminomethyl)benzenesulfonamide
CID 115409236
3-[(cyclopropylamino)methyl]-N-(2,2-difluoroethyl)-4-methylbenzenesulfonamide
CID 115409081
4-fluoro-N-(1-methylsulfanylpropan-2-yl)-3-(propylaminomethyl)benzenesulfonamide
CID 106079623
N-(2,2-difluoroethyl)-4-nitro-3-(propylamino)benzenesulfonamide
CID 82845650
N-(2,2-difluoroethyl)-2-ethyl-5-(ethylaminomethyl)benzenesulfonamide
CID 115409199
3-amino-4-ethyl-N-(2-methylpropyl)benzenesulfonamide
CID 43256978
3,4-difluoro-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 62663879

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide?
The IUPAC name of N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide (CID 115409256) is N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide?
The canonical SMILES for N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide is CCCNCc1cc(S(=O)(=O)NCC(F)F)ccc1CC.
What is the InChIKey of N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide?
The InChIKey is PEJVFKFEMHBMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2S/c1-3-7-17-9-12-8-13(6-5-11(12)4-2)21(19,20)18-10-14(15)16/h5-6,8,14,17-18H,3-4,7,9-10H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide?
N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide has a molecular weight of 320.41 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-4-ethyl-3-(propylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 115409256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).