N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

C31H30N2O2S — CID 18906949

IUPACN-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCc1cccc(C)c1NC(=O)C(Sc1cccc(NC(=O)c2cccc(C)c2)c1)c1ccccc1
InChIInChI=1S/C31H30N2O2S/c1-4-23-15-9-12-22(3)28(23)33-31(35)29(24-13-6-5-7-14-24)36-27-18-10-17-26(20-27)32-30(34)25-16-8-11-21(2)19-25/h5-20,29H,4H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyGAUYKAOAPBKISI-UHFFFAOYSA-N
MW494.66 g/mol
LogP7.59
Rot. Bonds8

About N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide

N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (PubChem CID 18906949) has the molecular formula C31H30N2O2S and a molecular weight of 494.66 g/mol. Its IUPAC name is N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
PubChem CID18906949
Molecular FormulaC31H30N2O2S
Molecular Weight494.66 g/mol
Exact Mass494.20
IUPAC NameN-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
SMILESCCc1cccc(C)c1NC(=O)C(Sc1cccc(NC(=O)c2cccc(C)c2)c1)c1ccccc1
InChIInChI=1S/C31H30N2O2S/c1-4-23-15-9-12-22(3)28(23)33-31(35)29(24-13-6-5-7-14-24)36-27-18-10-17-26(20-27)32-30(34)25-16-8-11-21(2)19-25/h5-20,29H,4H2,1-3H3,(H,32,34)(H,33,35)
InChIKeyGAUYKAOAPBKISI-UHFFFAOYSA-N
XLogP7.59
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.66
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[2-(2,6-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 23097973
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906951
N-[3-[2-(2-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906909
N-[3-[2-(1,3-benzodioxol-5-ylamino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 18906977
4-methyl-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18907218
N-(2,6-dimethylphenyl)-2-phenyl-2-[3-[(2-phenylacetyl)amino]phenyl]sulfanylacetamide
CID 18906081
N-[3-[2-[(9-ethylcarbazol-3-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide
CID 19298949
3-chloro-N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904910
N-[(E)-3-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 19312766
3-chloro-N-[3-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904908
4-fluoro-N-[3-[2-(3-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18904339
N-[3-[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methoxybenzamide
CID 18903470

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The IUPAC name of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide (CID 18906949) is N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide.
What is the SMILES notation for N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The canonical SMILES for N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is CCc1cccc(C)c1NC(=O)C(Sc1cccc(NC(=O)c2cccc(C)c2)c1)c1ccccc1.
What is the InChIKey of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
The InChIKey is GAUYKAOAPBKISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O2S/c1-4-23-15-9-12-22(3)28(23)33-31(35)29(24-13-6-5-7-14-24)36-27-18-10-17-26(20-27)32-30(34)25-16-8-11-21(2)19-25/h5-20,29H,4H2,1-3H3,(H,32,34)(H,33,35).
What are the key properties of N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide?
N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide has a molecular weight of 494.66 g/mol, XLogP of 7.59, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2-ethyl-6-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3-methylbenzamide is sourced from PubChem (CID 18906949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).