N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide

C22H18ClFN2O2S — CID 22778942

IUPACN-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H18ClFN2O2S/c1-14(21(27)26-20-5-3-2-4-19(20)23)29-18-12-10-17(11-13-18)25-22(28)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,25,28)(H,26,27)
InChIKeyRBCPUGWQGFUPLU-UHFFFAOYSA-N
MW428.92 g/mol
LogP5.85
Rot. Bonds6

About N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide

N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 22778942) has the molecular formula C22H18ClFN2O2S and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID22778942
Molecular FormulaC22H18ClFN2O2S
Molecular Weight428.92 g/mol
Exact Mass428.08
IUPAC NameN-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
SMILESCC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C22H18ClFN2O2S/c1-14(21(27)26-20-5-3-2-4-19(20)23)29-18-12-10-17(11-13-18)25-22(28)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,25,28)(H,26,27)
InChIKeyRBCPUGWQGFUPLU-UHFFFAOYSA-N
XLogP5.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.92
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-[2-[4-[(4-fluorobenzoyl)amino]phenyl]sulfanylpropanoylamino]benzoic acid
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N-[3-[1-(2,4-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
CID 18904112
N-[3-[1-(2,5-dichloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
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N-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-3-methylbenzamide
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N-[4-[1-(1,3-benzothiazol-2-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide
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N-[1-(2-chloroanilino)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 112760791
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N-(2,3-dichlorophenyl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide (CID 22778942) is N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide is CC(Sc1ccc(NC(=O)c2ccc(F)cc2)cc1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is RBCPUGWQGFUPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O2S/c1-14(21(27)26-20-5-3-2-4-19(20)23)29-18-12-10-17(11-13-18)25-22(28)15-6-8-16(24)9-7-15/h2-14H,1H3,(H,25,28)(H,26,27).
What are the key properties of N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 428.92 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(2-chloroanilino)-1-oxopropan-2-yl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 22778942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).