N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene

C30H29FN2O2S — CID 156652583

IUPACN-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
SMILESCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)c1ccc(F)cc1.Cc1ccccc1
InChIInChI=1S/C23H21FN2O2S.C7H8/c1-26(23(28)18-7-9-19(24)10-8-18)15-22(27)25-20-11-13-21(14-12-20)29-16-17-5-3-2-4-6-17;1-7-5-3-2-4-6-7/h2-14H,15-16H2,1H3,(H,25,27);2-6H,1H3
InChIKeyAZTYQSPIGYNQNS-UHFFFAOYSA-N
MW500.64 g/mol
LogP6.82
Rot. Bonds7

About N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene

N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene (PubChem CID 156652583) has the molecular formula C30H29FN2O2S and a molecular weight of 500.64 g/mol. Its IUPAC name is N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene.

Molecular Properties

Compound NameN-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
PubChem CID156652583
Molecular FormulaC30H29FN2O2S
Molecular Weight500.64 g/mol
Exact Mass500.19
IUPAC NameN-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene
SMILESCN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)c1ccc(F)cc1.Cc1ccccc1
InChIInChI=1S/C23H21FN2O2S.C7H8/c1-26(23(28)18-7-9-19(24)10-8-18)15-22(27)25-20-11-13-21(14-12-20)29-16-17-5-3-2-4-6-17;1-7-5-3-2-4-6-7/h2-14H,15-16H2,1H3,(H,25,27);2-6H,1H3
InChIKeyAZTYQSPIGYNQNS-UHFFFAOYSA-N
XLogP6.82
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-methylcarbamate;toluene
CID 156652823
N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]-4-phenylbenzamide
CID 9494059
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-4-(trifluoromethyl)benzamide
CID 8503139
N-[4-[(4-fluorophenyl)sulfanylmethyl]phenyl]benzamide
CID 3731209
tert-butyl N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-N-ethylcarbamate;toluene
CID 156652708
2-[(4-fluorophenyl)carbamoyl-methylamino]-N-phenylacetamide
CID 134121107
N-methyl-N-[2-(3-methylanilino)-2-oxoethyl]benzamide
CID 35553197
4-tert-butyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 40728961
N-[(2S)-1-(4-benzylsulfanylanilino)-1-oxo-3-phenylpropan-2-yl]-4-fluoro-N-methylbenzamide;4-[[(2S)-2-[(4-fluorobenzoyl)-methylamino]-3-phenylpropanoyl]amino]benzenesulfonyl chloride;methane
CID 167613195
N-(4-benzylsulfanylphenyl)formamide;ethane;4-fluoro-N-methyl-N-(1-phenylpropan-2-yl)benzamide
CID 156652832
N-(4-fluorophenyl)-2-(4-methylphenyl)sulfanylacetamide
CID 2824699
N-[2-(4-fluoroanilino)-2-oxoethyl]-N-methyl-3-(methylsulfonylmethyl)benzamide
CID 9426942

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene?
The IUPAC name of N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene (CID 156652583) is N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene.
What is the SMILES notation for N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene?
The canonical SMILES for N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene is CN(CC(=O)Nc1ccc(SCc2ccccc2)cc1)C(=O)c1ccc(F)cc1.Cc1ccccc1.
What is the InChIKey of N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene?
The InChIKey is AZTYQSPIGYNQNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O2S.C7H8/c1-26(23(28)18-7-9-19(24)10-8-18)15-22(27)25-20-11-13-21(14-12-20)29-16-17-5-3-2-4-6-17;1-7-5-3-2-4-6-7/h2-14H,15-16H2,1H3,(H,25,27);2-6H,1H3.
What are the key properties of N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene?
N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene has a molecular weight of 500.64 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylsulfanylanilino)-2-oxoethyl]-4-fluoro-N-methylbenzamide;toluene is sourced from PubChem (CID 156652583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).