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

C30H28N2O3S — CID 23099724

IUPACN-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C)c3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H28N2O3S/c1-20-8-7-11-27(21(20)2)32-30(34)28(22-9-5-4-6-10-22)36-26-18-14-24(15-19-26)31-29(33)23-12-16-25(35-3)17-13-23/h4-19,28H,1-3H3,(H,31,33)(H,32,34)
InChIKeyNZRHHCODTAIHRO-UHFFFAOYSA-N
MW496.63 g/mol
LogP7.04
Rot. Bonds8

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

N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (PubChem CID 23099724) has the molecular formula C30H28N2O3S and a molecular weight of 496.63 g/mol. Its IUPAC name is N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
PubChem CID23099724
Molecular FormulaC30H28N2O3S
Molecular Weight496.63 g/mol
Exact Mass496.18
IUPAC NameN-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C)c3C)c3ccccc3)cc2)cc1
InChIInChI=1S/C30H28N2O3S/c1-20-8-7-11-27(21(20)2)32-30(34)28(22-9-5-4-6-10-22)36-26-18-14-24(15-19-26)31-29(33)23-12-16-25(35-3)17-13-23/h4-19,28H,1-3H3,(H,31,33)(H,32,34)
InChIKeyNZRHHCODTAIHRO-UHFFFAOYSA-N
XLogP7.04
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.63
LogP ≤ 57.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167201
4-methoxy-N-[3-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 18903762
4-methoxy-N-[4-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylphenyl]benzamide
CID 23096520
N-[(Z)-3-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22186982
2,3,4,5-tetrachloro-6-[[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785559
4-[[2-[3-[(4-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 18903794
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-(2-methylanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22186568
4-methyl-N-[4-[2-(4-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]benzamide
CID 23096211
methyl 2-[[2-[4-[(3-methoxybenzoyl)amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 21167980
N-[4-[2-(3,5-dimethoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-fluorobenzamide
CID 23101599
N-[4-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 21168422

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The IUPAC name of N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide (CID 23099724) is N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide.
What is the SMILES notation for N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The canonical SMILES for N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc(SC(C(=O)Nc3cccc(C)c3C)c3ccccc3)cc2)cc1.
What is the InChIKey of N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
The InChIKey is NZRHHCODTAIHRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3S/c1-20-8-7-11-27(21(20)2)32-30(34)28(22-9-5-4-6-10-22)36-26-18-14-24(15-19-26)31-29(33)23-12-16-25(35-3)17-13-23/h4-19,28H,1-3H3,(H,31,33)(H,32,34).
What are the key properties of N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide?
N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide has a molecular weight of 496.63 g/mol, XLogP of 7.04, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(2,3-dimethylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide is sourced from PubChem (CID 23099724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).