N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

C29H24ClFN2O4S — CID 18904059

IUPACN-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C29H24ClFN2O4S/c1-36-25-17-26(37-2)24(16-22(25)30)33-29(35)27(18-9-4-3-5-10-18)38-20-12-8-11-19(15-20)32-28(34)21-13-6-7-14-23(21)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyQZTKEQRMZWRZPD-UHFFFAOYSA-N
MW551.04 g/mol
LogP7.22
Rot. Bonds9

About N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide

N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18904059) has the molecular formula C29H24ClFN2O4S and a molecular weight of 551.04 g/mol. Its IUPAC name is N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18904059
Molecular FormulaC29H24ClFN2O4S
Molecular Weight551.04 g/mol
Exact Mass550.11
IUPAC NameN-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1cc(OC)c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C29H24ClFN2O4S/c1-36-25-17-26(37-2)24(16-22(25)30)33-29(35)27(18-9-4-3-5-10-18)38-20-12-8-11-19(15-20)32-28(34)21-13-6-7-14-23(21)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyQZTKEQRMZWRZPD-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

Analyze N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904055
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
8-[[4-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
CID 22786624
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
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-(5-chloro-2,4-dimethoxyphenyl)-2-fluorobenzamide
CID 836294
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902615
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904090
N-[3-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902889

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (CID 18904059) is N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is COc1cc(OC)c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3F)c2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is QZTKEQRMZWRZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O4S/c1-36-25-17-26(37-2)24(16-22(25)30)33-29(35)27(18-9-4-3-5-10-18)38-20-12-8-11-19(15-20)32-28(34)21-13-6-7-14-23(21)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide 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-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18904059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).