N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C28H23FN2O2S — CID 18906951

IUPACN-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)c2)c1
InChIInChI=1S/C28H23FN2O2S/c1-19-7-5-10-21(17-19)27(32)31-24-11-6-12-25(18-24)34-26(20-8-3-2-4-9-20)28(33)30-23-15-13-22(29)14-16-23/h2-18,26H,1H3,(H,30,33)(H,31,32)
InChIKeyLZJSITLHUWEYQA-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.86
Rot. Bonds7

About N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906951) has the molecular formula C28H23FN2O2S and a molecular weight of 470.57 g/mol. Its IUPAC name is N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906951
Molecular FormulaC28H23FN2O2S
Molecular Weight470.57 g/mol
Exact Mass470.15
IUPAC NameN-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)c2)c1
InChIInChI=1S/C28H23FN2O2S/c1-19-7-5-10-21(17-19)27(32)31-24-11-6-12-25(18-24)34-26(20-8-3-2-4-9-20)28(33)30-23-15-13-22(29)14-16-23/h2-18,26H,1H3,(H,30,33)(H,31,32)
InChIKeyLZJSITLHUWEYQA-UHFFFAOYSA-N
XLogP6.86
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
4-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906977
N-[3-[1-(4-fluoroanilino)-1-oxobutan-2-yl]sulfanylphenyl]-3-methylbenzamide
CID 18906879
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906949
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 19298949
N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906951) is N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is Cc1cccc(C(=O)Nc2cccc(SC(C(=O)Nc3ccc(F)cc3)c3ccccc3)c2)c1.
What is the InChIKey of N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is LZJSITLHUWEYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN2O2S/c1-19-7-5-10-21(17-19)27(32)31-24-11-6-12-25(18-24)34-26(20-8-3-2-4-9-20)28(33)30-23-15-13-22(29)14-16-23/h2-18,26H,1H3,(H,30,33)(H,31,32).
What are the key properties of N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 470.57 g/mol, XLogP of 6.86, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).