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

C29H24ClFN2O4S — CID 21169629

IUPACN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C29H24ClFN2O4S/c1-36-25-15-8-19(16-26(25)37-2)28(34)32-20-9-12-22(13-10-20)38-27(18-6-4-3-5-7-18)29(35)33-21-11-14-24(31)23(30)17-21/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyMNNQVNSVOBZBEX-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.22
Rot. Bonds9

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

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (PubChem CID 21169629) has the molecular formula C29H24ClFN2O4S and a molecular weight of 551.04 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
PubChem CID21169629
Molecular FormulaC29H24ClFN2O4S
Molecular Weight551.04 g/mol
Exact Mass550.11
IUPAC NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3)cc2)cc1OC
InChIInChI=1S/C29H24ClFN2O4S/c1-36-25-15-8-19(16-26(25)37-2)28(34)32-20-9-12-22(13-10-20)38-27(18-6-4-3-5-7-18)29(35)33-21-11-14-24(31)23(30)17-21/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyMNNQVNSVOBZBEX-UHFFFAOYSA-N
XLogP7.22
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169871
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902889
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
3-[[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 21169935
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
N-[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902918
N-[3-[2-(4-ethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902925
N-[4-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21168810
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]thiophene-2-carboxamide
CID 23099768

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide (CID 21169629) is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3ccc(F)c(Cl)c3)c3ccccc3)cc2)cc1OC.
What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
The InChIKey is MNNQVNSVOBZBEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S/c1-36-25-15-8-19(16-26(25)37-2)28(34)32-20-9-12-22(13-10-20)38-27(18-6-4-3-5-7-18)29(35)33-21-11-14-24(31)23(30)17-21/h3-17,27H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide?
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide has a molecular weight of 551.04 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 21169629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).