N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

C28H22ClFN2O2S — CID 23100543

IUPACN-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C28H22ClFN2O2S/c1-18-11-12-21(17-24(18)29)32-28(34)26(19-7-3-2-4-8-19)35-22-15-13-20(14-16-22)31-27(33)23-9-5-6-10-25(23)30/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyBHJMOZDIJSLYGC-UHFFFAOYSA-N
MW505.01 g/mol
LogP7.51
Rot. Bonds7

About N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 23100543) has the molecular formula C28H22ClFN2O2S and a molecular weight of 505.01 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID23100543
Molecular FormulaC28H22ClFN2O2S
Molecular Weight505.01 g/mol
Exact Mass504.11
IUPAC NameN-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)cc1Cl
InChIInChI=1S/C28H22ClFN2O2S/c1-18-11-12-21(17-24(18)29)32-28(34)26(19-7-3-2-4-8-19)35-22-15-13-20(14-16-22)31-27(33)23-9-5-6-10-25(23)30/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyBHJMOZDIJSLYGC-UHFFFAOYSA-N
XLogP7.51
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.01
LogP ≤ 57.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
3-[[2-[4-[(2-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23100077
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
2-fluoro-N-[4-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 21170954
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
(E)-4-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786182
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096207
2-[[4-[2-(3,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785348

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (CID 23100543) is N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccccc3F)cc2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is BHJMOZDIJSLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O2S/c1-18-11-12-21(17-24(18)29)32-28(34)26(19-7-3-2-4-8-19)35-22-15-13-20(14-16-22)31-27(33)23-9-5-6-10-25(23)30/h2-17,26H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 505.01 g/mol, XLogP of 7.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 23100543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).