N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

C22H18BrFN2O2S — CID 18907055

IUPACN-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3F)c2)cc1
InChIInChI=1S/C22H18BrFN2O2S/c1-14-5-7-15(8-6-14)22(28)25-17-3-2-4-18(12-17)29-13-21(27)26-20-10-9-16(23)11-19(20)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyLKZQMQABNGQDRJ-UHFFFAOYSA-N
MW473.37 g/mol
LogP5.88
Rot. Bonds6

About N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide

N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (PubChem CID 18907055) has the molecular formula C22H18BrFN2O2S and a molecular weight of 473.37 g/mol. Its IUPAC name is N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
PubChem CID18907055
Molecular FormulaC22H18BrFN2O2S
Molecular Weight473.37 g/mol
Exact Mass472.03
IUPAC NameN-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3F)c2)cc1
InChIInChI=1S/C22H18BrFN2O2S/c1-14-5-7-15(8-6-14)22(28)25-17-3-2-4-18(12-17)29-13-21(27)26-20-10-9-16(23)11-19(20)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27)
InChIKeyLKZQMQABNGQDRJ-UHFFFAOYSA-N
XLogP5.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 55.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(4-bromoanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907054
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-bromo-2-fluorophenyl)acetamide
CID 19317192
(E)-4-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 18896771
N-[3-[2-(3-chloroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907057
N-[(E)-3-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylanilino]-1-(3-bromophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19314888
N-[3-(2-amino-2-oxoethyl)sulfanylphenyl]-4-methylbenzamide
CID 19318409
N-[3-[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 19298990
N-[3-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanylphenyl]naphthalene-2-carboxamide
CID 18908221
4-methyl-N-(3-phenacylsulfanylphenyl)benzamide
CID 19299775
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23097520
N-[3-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide
CID 18907120
4-methyl-N-[3-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanylphenyl]benzamide
CID 19298977

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The IUPAC name of N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide (CID 18907055) is N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The canonical SMILES for N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is Cc1ccc(C(=O)Nc2cccc(SCC(=O)Nc3ccc(Br)cc3F)c2)cc1.
What is the InChIKey of N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
The InChIKey is LKZQMQABNGQDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrFN2O2S/c1-14-5-7-15(8-6-14)22(28)25-17-3-2-4-18(12-17)29-13-21(27)26-20-10-9-16(23)11-19(20)24/h2-12H,13H2,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide?
N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide has a molecular weight of 473.37 g/mol, XLogP of 5.88, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-bromo-2-fluoroanilino)-2-oxoethyl]sulfanylphenyl]-4-methylbenzamide is sourced from PubChem (CID 18907055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).