N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide

C19H14BrFN2O3S — CID 22782329

IUPACN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2ccco2)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H14BrFN2O3S/c20-12-3-8-16(15(21)10-12)23-18(24)11-27-14-6-4-13(5-7-14)22-19(25)17-2-1-9-26-17/h1-10H,11H2,(H,22,25)(H,23,24)
InChIKeyFWBIFCFHOYLVTA-UHFFFAOYSA-N
MW449.30 g/mol
LogP5.16
Rot. Bonds6

About N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide

N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 22782329) has the molecular formula C19H14BrFN2O3S and a molecular weight of 449.30 g/mol. Its IUPAC name is N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
PubChem CID22782329
Molecular FormulaC19H14BrFN2O3S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC NameN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(CSc1ccc(NC(=O)c2ccco2)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C19H14BrFN2O3S/c20-12-3-8-16(15(21)10-12)23-18(24)11-27-14-6-4-13(5-7-14)22-19(25)17-2-1-9-26-17/h1-10H,11H2,(H,22,25)(H,23,24)
InChIKeyFWBIFCFHOYLVTA-UHFFFAOYSA-N
XLogP5.16
TPSA71.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23097520
N-[4-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093493
8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786526
N-[3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-4-methoxyphenyl]furan-2-carboxamide
CID 1299860
N-[2-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 2993149
N-[4-[2-(4-ethoxyanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 19630614
N-[3-[(2-phenylsulfanylacetyl)amino]phenyl]furan-2-carboxamide
CID 1093492
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(4-bromophenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2194605
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055
N-[3-[2-(4-methylanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904484

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide (CID 22782329) is N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide is O=C(CSc1ccc(NC(=O)c2ccco2)cc1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is FWBIFCFHOYLVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrFN2O3S/c20-12-3-8-16(15(21)10-12)23-18(24)11-27-14-6-4-13(5-7-14)22-19(25)17-2-1-9-26-17/h1-10H,11H2,(H,22,25)(H,23,24).
What are the key properties of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide?
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 449.30 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 22782329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).