4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide

C12H18ClFN2O2S — CID 81457570

IUPAC4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(F)c(Cl)c(CNCC)c1
InChIInChI=1S/C12H18ClFN2O2S/c1-3-5-16-19(17,18)10-6-9(8-15-4-2)12(13)11(14)7-10/h6-7,15-16H,3-5,8H2,1-2H3
InChIKeyYDMCFWYQOXRVIJ-UHFFFAOYSA-N
MW308.81 g/mol
LogP2.28
Rot. Bonds7

About 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide

4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide (PubChem CID 81457570) has the molecular formula C12H18ClFN2O2S and a molecular weight of 308.81 g/mol. Its IUPAC name is 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
PubChem CID81457570
Molecular FormulaC12H18ClFN2O2S
Molecular Weight308.81 g/mol
Exact Mass308.08
IUPAC Name4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide
SMILESCCCNS(=O)(=O)c1cc(F)c(Cl)c(CNCC)c1
InChIInChI=1S/C12H18ClFN2O2S/c1-3-5-16-19(17,18)10-6-9(8-15-4-2)12(13)11(14)7-10/h6-7,15-16H,3-5,8H2,1-2H3
InChIKeyYDMCFWYQOXRVIJ-UHFFFAOYSA-N
XLogP2.28
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.81
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(ethylaminomethyl)-4-fluoro-5-methyl-N-propylbenzenesulfonamide
CID 81435112
4-fluoro-3-methyl-N-propyl-5-(propylaminomethyl)benzenesulfonamide
CID 81435327
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-fluoroethyl)benzenesulfonamide
CID 114267220
N-[(2-chloro-3-fluoro-5-morpholin-4-ylsulfonylphenyl)methyl]ethanamine
CID 81452348
4-chloro-N-(2,2-difluoroethyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 115409189
4-chloro-3-fluoro-5-(hydroxymethyl)-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457911
4-chloro-N-(2,2-dimethylbutyl)-3-fluoro-5-(methylaminomethyl)benzenesulfonamide
CID 103466084
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 106063797
3-(aminomethyl)-4-chloro-5-fluoro-N-(2-methoxyethyl)benzenesulfonamide
CID 81457810
4-chloro-3-fluoro-5-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 81462040
3-(aminomethyl)-4-chloro-5-fluoro-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 81457016
4-chloro-3-[(cyclopropylamino)methyl]-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 81451983

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide?
The IUPAC name of 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide (CID 81457570) is 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide.
What is the SMILES notation for 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide?
The canonical SMILES for 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide is CCCNS(=O)(=O)c1cc(F)c(Cl)c(CNCC)c1.
What is the InChIKey of 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide?
The InChIKey is YDMCFWYQOXRVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClFN2O2S/c1-3-5-16-19(17,18)10-6-9(8-15-4-2)12(13)11(14)7-10/h6-7,15-16H,3-5,8H2,1-2H3.
What are the key properties of 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide?
4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide has a molecular weight of 308.81 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(ethylaminomethyl)-5-fluoro-N-propylbenzenesulfonamide is sourced from PubChem (CID 81457570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).