4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide

C19H22F2N2O4S — CID 143881121

IUPAC4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide
SMILESCSOCC(O)CCOc1cc(F)cc(Nc2ccc(C)cc2F)c1C(N)=O
InChIInChI=1S/C19H22F2N2O4S/c1-11-3-4-15(14(21)7-11)23-16-8-12(20)9-17(18(16)19(22)25)26-6-5-13(24)10-27-28-2/h3-4,7-9,13,23-24H,5-6,10H2,1-2H3,(H2,22,25)
InChIKeyBCISSCJCCFSZGK-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.54
Rot. Bonds10

About 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide

4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide (PubChem CID 143881121) has the molecular formula C19H22F2N2O4S and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide.

Molecular Properties

Compound Name4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide
PubChem CID143881121
Molecular FormulaC19H22F2N2O4S
Molecular Weight412.46 g/mol
Exact Mass412.13
IUPAC Name4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide
SMILESCSOCC(O)CCOc1cc(F)cc(Nc2ccc(C)cc2F)c1C(N)=O
InChIInChI=1S/C19H22F2N2O4S/c1-11-3-4-15(14(21)7-11)23-16-8-12(20)9-17(18(16)19(22)25)26-6-5-13(24)10-27-28-2/h3-4,7-9,13,23-24H,5-6,10H2,1-2H3,(H2,22,25)
InChIKeyBCISSCJCCFSZGK-UHFFFAOYSA-N
XLogP3.54
TPSA93.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dihydroxybutoxy)-6-(4-ethynyl-2-fluoroanilino)-4-fluorobenzamide
CID 76629412
2-cyclopropyl-4-fluoro-6-(2-fluoro-4-methylanilino)benzamide
CID 176938951
[(2R)-4-[2-carbamoyl-5-fluoro-3-[(2-fluoro-4-iodophenyl)methyl]phenoxy]-2-hydroxybutyl] methanesulfonate
CID 58145904
3-[[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]methyl]pyrrolidine-1-sulfonic acid
CID 66909221
2,4-difluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 71580064
4-fluoro-2-(2-fluoro-4-methylanilino)-3-methylbenzamide
CID 166873038
2-[2-(2-fluoro-4-methylanilino)-2-oxoethoxy]-4-methylbenzamide
CID 24585355
2-[1-(benzenesulfonamido)propoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 66919495
3,4-difluoro-2-(2-fluoro-4-methylanilino)-6-prop-1-ynylbenzamide
CID 176938942
2-fluoro-N-(3-hydroxy-4-methoxybutyl)-4-methylbenzamide
CID 103876983
[4-[2-carbamoyl-5-fluoro-3-(2-fluoro-4-iodoanilino)phenoxy]cyclohexyl]carbamic acid
CID 140561749
2-[3-(2-aminoethyl)phenoxy]-4-fluoro-6-(2-fluoro-4-iodoanilino)benzamide
CID 67413643

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide?
The IUPAC name of 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide (CID 143881121) is 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide.
What is the SMILES notation for 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide?
The canonical SMILES for 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide is CSOCC(O)CCOc1cc(F)cc(Nc2ccc(C)cc2F)c1C(N)=O.
What is the InChIKey of 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide?
The InChIKey is BCISSCJCCFSZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N2O4S/c1-11-3-4-15(14(21)7-11)23-16-8-12(20)9-17(18(16)19(22)25)26-6-5-13(24)10-27-28-2/h3-4,7-9,13,23-24H,5-6,10H2,1-2H3,(H2,22,25).
What are the key properties of 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide?
4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide has a molecular weight of 412.46 g/mol, XLogP of 3.54, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-(2-fluoro-4-methylanilino)-6-(3-hydroxy-4-methylsulfanyloxybutoxy)benzamide is sourced from PubChem (CID 143881121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).