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

C29H25FN2O2S — CID 23098381

IUPACN-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)cc1C
InChIInChI=1S/C29H25FN2O2S/c1-19-8-13-25(18-20(19)2)32-29(34)27(21-6-4-3-5-7-21)35-26-16-14-24(15-17-26)31-28(33)22-9-11-23(30)12-10-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyAWNHJUXRAAHBNG-UHFFFAOYSA-N
MW484.60 g/mol
LogP7.17
Rot. Bonds7

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

N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (PubChem CID 23098381) has the molecular formula C29H25FN2O2S and a molecular weight of 484.60 g/mol. Its IUPAC name is N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
PubChem CID23098381
Molecular FormulaC29H25FN2O2S
Molecular Weight484.60 g/mol
Exact Mass484.16
IUPAC NameN-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
SMILESCc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)cc1C
InChIInChI=1S/C29H25FN2O2S/c1-19-8-13-25(18-20(19)2)32-29(34)27(21-6-4-3-5-7-21)35-26-16-14-24(15-17-26)31-28(33)22-9-11-23(30)12-10-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34)
InChIKeyAWNHJUXRAAHBNG-UHFFFAOYSA-N
XLogP7.17
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.60
LogP ≤ 57.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
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-[4-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 23100207
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
4-methyl-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 22782953
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
3-[[2-[3-[(4-fluorobenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]-4-methylbenzoic acid
CID 18904380
3-[[2-[4-[(4-methylbenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 23099709
N-[4-[2-(2,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21167890
N-[4-[2-(4-bromo-2-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 21169743

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The IUPAC name of N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide (CID 23098381) is N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide.
What is the SMILES notation for N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The canonical SMILES for N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is Cc1ccc(NC(=O)C(Sc2ccc(NC(=O)c3ccc(F)cc3)cc2)c2ccccc2)cc1C.
What is the InChIKey of N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
The InChIKey is AWNHJUXRAAHBNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN2O2S/c1-19-8-13-25(18-20(19)2)32-29(34)27(21-6-4-3-5-7-21)35-26-16-14-24(15-17-26)31-28(33)22-9-11-23(30)12-10-22/h3-18,27H,1-2H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide?
N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide has a molecular weight of 484.60 g/mol, XLogP of 7.17, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3,4-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide is sourced from PubChem (CID 23098381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).