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

C28H22ClFN2O3S — CID 21167508

IUPACN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H22ClFN2O3S/c1-35-22-12-7-19(8-13-22)27(33)31-20-9-14-23(15-10-20)36-26(18-5-3-2-4-6-18)28(34)32-21-11-16-25(30)24(29)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyIVVNDVRZAMCMIQ-UHFFFAOYSA-N
MW521.01 g/mol
LogP7.21
Rot. Bonds8

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

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 21167508) has the molecular formula C28H22ClFN2O3S and a molecular weight of 521.01 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID21167508
Molecular FormulaC28H22ClFN2O3S
Molecular Weight521.01 g/mol
Exact Mass520.10
IUPAC NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3)cc2)cc1
InChIInChI=1S/C28H22ClFN2O3S/c1-35-22-12-7-19(8-13-22)27(33)31-20-9-14-23(15-10-20)36-26(18-5-3-2-4-6-18)28(34)32-21-11-16-25(30)24(29)17-21/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyIVVNDVRZAMCMIQ-UHFFFAOYSA-N
XLogP7.21
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.01
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169629
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186553
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167201
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903753
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168814
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 23097996

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 21167508) is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is IVVNDVRZAMCMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O3S/c1-35-22-12-7-19(8-13-22)27(33)31-20-9-14-23(15-10-20)36-26(18-5-3-2-4-6-18)28(34)32-21-11-16-25(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]-4-methoxybenzamide?
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 521.01 g/mol, XLogP of 7.21, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 21167508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).