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

C29H25FN2O4S — CID 23101599

IUPACN-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H25FN2O4S/c1-35-24-16-23(17-25(18-24)36-2)32-29(34)27(19-6-4-3-5-7-19)37-26-14-12-22(13-15-26)31-28(33)20-8-10-21(30)11-9-20/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyNBGHOHRBNFPOSS-UHFFFAOYSA-N
MW516.59 g/mol
LogP6.57
Rot. Bonds9

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

N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 23101599) has the molecular formula C29H25FN2O4S and a molecular weight of 516.59 g/mol. Its IUPAC name is N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID23101599
Molecular FormulaC29H25FN2O4S
Molecular Weight516.59 g/mol
Exact Mass516.15
IUPAC NameN-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCOc1cc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)cc(OC)c1
InChIInChI=1S/C29H25FN2O4S/c1-35-24-16-23(17-25(18-24)36-2)32-29(34)27(19-6-4-3-5-7-19)37-26-14-12-22(13-15-26)31-28(33)20-8-10-21(30)11-9-20/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyNBGHOHRBNFPOSS-UHFFFAOYSA-N
XLogP6.57
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.59
LogP ≤ 56.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23098381
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
N-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
N-[4-[2-(3-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23101348
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
N-[3-[2-(4-acetylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904346
N-[3-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 18904372
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[4-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 21169445
N-[4-[2-(4-acetamidoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,4-dimethoxybenzamide
CID 21169871
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (CID 23101599) is N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is COc1cc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)cc(OC)c1.
What is the InChIKey of N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is NBGHOHRBNFPOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O4S/c1-35-24-16-23(17-25(18-24)36-2)32-29(34)27(19-6-4-3-5-7-19)37-26-14-12-22(13-15-26)31-28(33)20-8-10-21(30)11-9-20/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 516.59 g/mol, XLogP of 6.57, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 23101599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).