5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide

C13H20ClFN2O3S — CID 106078892

IUPAC5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCCOC(C)CNS(=O)(=O)c1cc(Cl)cc(CNC)c1F
InChIInChI=1S/C13H20ClFN2O3S/c1-4-20-9(2)7-17-21(18,19)12-6-11(14)5-10(8-16-3)13(12)15/h5-6,9,16-17H,4,7-8H2,1-3H3
InChIKeyZTDRIZPFFXWDBO-UHFFFAOYSA-N
MW338.83 g/mol
LogP1.90
Rot. Bonds8

About 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide

5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide (PubChem CID 106078892) has the molecular formula C13H20ClFN2O3S and a molecular weight of 338.83 g/mol. Its IUPAC name is 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide.

Molecular Properties

Compound Name5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
PubChem CID106078892
Molecular FormulaC13H20ClFN2O3S
Molecular Weight338.83 g/mol
Exact Mass338.09
IUPAC Name5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide
SMILESCCOC(C)CNS(=O)(=O)c1cc(Cl)cc(CNC)c1F
InChIInChI=1S/C13H20ClFN2O3S/c1-4-20-9(2)7-17-21(18,19)12-6-11(14)5-10(8-16-3)13(12)15/h5-6,9,16-17H,4,7-8H2,1-3H3
InChIKeyZTDRIZPFFXWDBO-UHFFFAOYSA-N
XLogP1.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-ethoxypropyl)-2-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 106078669
5-chloro-2-methoxy-N-(2-methoxypropyl)-3-(methylaminomethyl)benzenesulfonamide
CID 102701487
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331709
5-chloro-2-methyl-3-(methylaminomethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 82884286
5-chloro-3-(ethylaminomethyl)-2-fluoro-N-(3-methylbutyl)benzenesulfonamide
CID 106059219
N-(2-ethoxypropyl)-2-(methylaminomethyl)thiophene-3-sulfonamide
CID 114142024
5-chloro-2-fluoro-3-(methylaminomethyl)-N-(thian-4-yl)benzenesulfonamide
CID 106084530
3-bromo-N-(2-ethoxypropyl)-2-methyl-5-(methylaminomethyl)benzenesulfonamide
CID 106078735
N-(2-ethoxypropyl)-4-(methylaminomethyl)-1H-pyrazole-5-sulfonamide
CID 106078744
2,5-dichloro-3-(chloromethyl)-N-(2-methoxypropyl)benzenesulfonamide
CID 102701374
5-bromo-3-(chloromethyl)-2-fluoro-N-(2-methoxypropyl)benzenesulfonamide
CID 102701391
5-chloro-2-methyl-3-(methylaminomethyl)-N-propylbenzenesulfonamide
CID 82885171

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The IUPAC name of 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide (CID 106078892) is 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide.
What is the SMILES notation for 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The canonical SMILES for 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide is CCOC(C)CNS(=O)(=O)c1cc(Cl)cc(CNC)c1F.
What is the InChIKey of 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
The InChIKey is ZTDRIZPFFXWDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O3S/c1-4-20-9(2)7-17-21(18,19)12-6-11(14)5-10(8-16-3)13(12)15/h5-6,9,16-17H,4,7-8H2,1-3H3.
What are the key properties of 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide?
5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide has a molecular weight of 338.83 g/mol, XLogP of 1.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(2-ethoxypropyl)-2-fluoro-3-(methylaminomethyl)benzenesulfonamide is sourced from PubChem (CID 106078892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).