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

C28H22ClFN2O3S — CID 18904372

IUPACN-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C28H22ClFN2O3S/c1-35-25-15-14-22(17-24(25)29)32-28(34)26(18-6-3-2-4-7-18)36-23-9-5-8-21(16-23)31-27(33)19-10-12-20(30)13-11-19/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyYEONPRKPSOCPMO-UHFFFAOYSA-N
MW521.01 g/mol
LogP7.21
Rot. Bonds8

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

N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 18904372) has the molecular formula C28H22ClFN2O3S and a molecular weight of 521.01 g/mol. Its IUPAC name is N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID18904372
Molecular FormulaC28H22ClFN2O3S
Molecular Weight521.01 g/mol
Exact Mass520.10
IUPAC NameN-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)cc1Cl
InChIInChI=1S/C28H22ClFN2O3S/c1-35-25-15-14-22(17-24(25)29)32-28(34)26(18-6-3-2-4-7-18)36-23-9-5-8-21(16-23)31-27(33)19-10-12-20(30)13-11-19/h2-17,26H,1H3,(H,31,33)(H,32,34)
InChIKeyYEONPRKPSOCPMO-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

Analyze N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-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-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 18903796
2-chloro-5-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18904368
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
3,4-dimethoxy-N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 18902904
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
3,4-dimethoxy-N-[3-[2-(2-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18902914
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
4-fluoro-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904338
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
N-[3-[2-(2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 18902918

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (CID 18904372) is N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is COc1ccc(NC(=O)C(Sc2cccc(NC(=O)c3ccc(F)cc3)c2)c2ccccc2)cc1Cl.
What is the InChIKey of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is YEONPRKPSOCPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN2O3S/c1-35-25-15-14-22(17-24(25)29)32-28(34)26(18-6-3-2-4-7-18)36-23-9-5-8-21(16-23)31-27(33)19-10-12-20(30)13-11-19/h2-17,26H,1H3,(H,31,33)(H,32,34).
What are the key properties of N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide 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-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 18904372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).