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

C28H22ClFN2O2S — CID 23100542

IUPACN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C28H22ClFN2O2S/c1-18-7-5-6-10-23(18)27(33)31-20-11-14-22(15-12-20)35-26(19-8-3-2-4-9-19)28(34)32-21-13-16-25(30)24(29)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyLFLSDVRFRAQROV-UHFFFAOYSA-N
MW505.01 g/mol
LogP7.51
Rot. Bonds7

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

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide (PubChem CID 23100542) has the molecular formula C28H22ClFN2O2S and a molecular weight of 505.01 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
PubChem CID23100542
Molecular FormulaC28H22ClFN2O2S
Molecular Weight505.01 g/mol
Exact Mass504.11
IUPAC NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
SMILESCc1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1
InChIInChI=1S/C28H22ClFN2O2S/c1-18-7-5-6-10-23(18)27(33)31-20-11-14-22(15-12-20)35-26(19-8-3-2-4-9-19)28(34)32-21-13-16-25(30)24(29)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyLFLSDVRFRAQROV-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-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 21167548
2-methyl-N-[4-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096207
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23099768
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 23097996
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098448
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
2-fluoro-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23095078
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-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide (CID 23100542) is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide is Cc1ccccc1C(=O)Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
The InChIKey is LFLSDVRFRAQROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O2S/c1-18-7-5-6-10-23(18)27(33)31-20-11-14-22(15-12-20)35-26(19-8-3-2-4-9-19)28(34)32-21-13-16-25(30)24(29)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide?
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide 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-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide is sourced from PubChem (CID 23100542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).