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

C21H15BrF2N2O2S — CID 23097520

IUPACN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H15BrF2N2O2S/c22-13-5-10-19(18(24)11-13)26-20(27)12-29-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-17(16)23/h1-11H,12H2,(H,25,28)(H,26,27)
InChIKeyOJWUPGGDLVJJBE-UHFFFAOYSA-N
MW477.33 g/mol
LogP5.71
Rot. Bonds6

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

N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 23097520) has the molecular formula C21H15BrF2N2O2S and a molecular weight of 477.33 g/mol. Its IUPAC name is N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID23097520
Molecular FormulaC21H15BrF2N2O2S
Molecular Weight477.33 g/mol
Exact Mass476.00
IUPAC NameN-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESO=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1ccc(Br)cc1F
InChIInChI=1S/C21H15BrF2N2O2S/c22-13-5-10-19(18(24)11-13)26-20(27)12-29-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-17(16)23/h1-11H,12H2,(H,25,28)(H,26,27)
InChIKeyOJWUPGGDLVJJBE-UHFFFAOYSA-N
XLogP5.71
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.33
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

8-[[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786526
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]furan-2-carboxamide
CID 22782329
N-[4-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 22775332
2-fluoro-N-[4-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylphenyl]benzamide
CID 22779257
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
2-(4-bromophenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2194605
4-chloro-3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanylacetyl]amino]benzoic acid
CID 23095254
2-(4-amino-3-fluorophenyl)sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 79129889
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907055
N-[(Z)-3-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-naphthalen-1-yl-3-oxoprop-1-en-2-yl]benzamide
CID 22188369
2-[[4-[2-(2-bromoanilino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785264
N-(4-bromo-2-fluorophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2351076

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide (CID 23097520) is N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is O=C(CSc1ccc(NC(=O)c2ccccc2F)cc1)Nc1ccc(Br)cc1F.
What is the InChIKey of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is OJWUPGGDLVJJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF2N2O2S/c22-13-5-10-19(18(24)11-13)26-20(27)12-29-15-8-6-14(7-9-15)25-21(28)16-3-1-2-4-17(16)23/h1-11H,12H2,(H,25,28)(H,26,27).
What are the key properties of N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 477.33 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 23097520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).