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

C29H24ClFN2O3S — CID 18904055

IUPACN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C29H24ClFN2O3S/c1-18-15-25(26(36-2)17-23(18)30)33-29(35)27(19-9-4-3-5-10-19)37-21-12-8-11-20(16-21)32-28(34)22-13-6-7-14-24(22)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyPOIZEXOVRCQCFQ-UHFFFAOYSA-N
MW535.04 g/mol
LogP7.52
Rot. Bonds8

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

N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (PubChem CID 18904055) has the molecular formula C29H24ClFN2O3S and a molecular weight of 535.04 g/mol. Its IUPAC name is N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
PubChem CID18904055
Molecular FormulaC29H24ClFN2O3S
Molecular Weight535.04 g/mol
Exact Mass534.12
IUPAC NameN-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1
InChIInChI=1S/C29H24ClFN2O3S/c1-18-15-25(26(36-2)17-23(18)30)33-29(35)27(19-9-4-3-5-10-19)37-21-12-8-11-20(16-21)32-28(34)22-13-6-7-14-24(22)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35)
InChIKeyPOIZEXOVRCQCFQ-UHFFFAOYSA-N
XLogP7.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(5-chloro-2,4-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904059
N-[3-[2-(5-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 18904038
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[3-[[2-(4-chlorophenyl)acetyl]amino]phenyl]sulfanyl-2-phenylacetamide
CID 18902615
2-fluoro-N-[3-[2-(4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904068
2-[3-[(4-acetylphenyl)carbamothioylamino]phenyl]sulfanyl-N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 19317360
N-[(Z)-3-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310736
N-[4-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23100543
2-[[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895816
2-[[3-[1-(4-chloro-2-methoxy-5-methylanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895715
N-[3-[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 18906629
N-[4-[2-(2,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide
CID 23101598
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-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The IUPAC name of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide (CID 18904055) is N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide.
What is the SMILES notation for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The canonical SMILES for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is COc1cc(Cl)c(C)cc1NC(=O)C(Sc1cccc(NC(=O)c2ccccc2F)c1)c1ccccc1.
What is the InChIKey of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
The InChIKey is POIZEXOVRCQCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClFN2O3S/c1-18-15-25(26(36-2)17-23(18)30)33-29(35)27(19-9-4-3-5-10-19)37-21-12-8-11-20(16-21)32-28(34)22-13-6-7-14-24(22)31/h3-17,27H,1-2H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide?
N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide has a molecular weight of 535.04 g/mol, XLogP of 7.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-fluorobenzamide is sourced from PubChem (CID 18904055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).