N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide

C19H20BrFN2O2S — CID 24978724

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-13-11-14(20)3-8-17(13)22-18(24)12-23(2)19(25)9-10-26-16-6-4-15(21)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyYGNGWRKMLKGQQD-UHFFFAOYSA-N
MW439.35 g/mol
LogP4.48
Rot. Bonds7

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide (PubChem CID 24978724) has the molecular formula C19H20BrFN2O2S and a molecular weight of 439.35 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
PubChem CID24978724
Molecular FormulaC19H20BrFN2O2S
Molecular Weight439.35 g/mol
Exact Mass438.04
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C19H20BrFN2O2S/c1-13-11-14(20)3-8-17(13)22-18(24)12-23(2)19(25)9-10-26-16-6-4-15(21)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24)
InChIKeyYGNGWRKMLKGQQD-UHFFFAOYSA-N
XLogP4.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.35
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide (CID 24978724) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
The InChIKey is YGNGWRKMLKGQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrFN2O2S/c1-13-11-14(20)3-8-17(13)22-18(24)12-23(2)19(25)9-10-26-16-6-4-15(21)5-7-16/h3-8,11H,9-10,12H2,1-2H3,(H,22,24).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide has a molecular weight of 439.35 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(4-fluorophenyl)sulfanyl-N-methylpropanamide is sourced from PubChem (CID 24978724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).