2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide

C18H22N2O3S — CID 89000800

IUPAC2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide
SMILESC=S(=O)(O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C
InChIInChI=1S/C18H22N2O3S/c1-13-7-6-10-16(14(13)2)20-17-9-5-4-8-15(17)18(21)19-11-12-24(3,22)23/h4-10,20H,3,11-12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyQICRYIVLTMGXII-UHFFFAOYSA-N
MW346.45 g/mol
LogP2.97
Rot. Bonds6

About 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide

2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide (PubChem CID 89000800) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide.

Molecular Properties

Compound Name2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide
PubChem CID89000800
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC Name2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide
SMILESC=S(=O)(O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C
InChIInChI=1S/C18H22N2O3S/c1-13-7-6-10-16(14(13)2)20-17-9-5-4-8-15(17)18(21)19-11-12-24(3,22)23/h4-10,20H,3,11-12H2,1-2H3,(H,19,21)(H,22,23)
InChIKeyQICRYIVLTMGXII-UHFFFAOYSA-N
XLogP2.97
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(2,3-dimethylanilino)-N-[2-[(4-hydroxybenzoyl)amino]ethyl]benzamide
CID 60517557
2-(2,3-dimethylanilino)-N-[3-[ethyl(methylsulfonyl)amino]propyl]benzamide
CID 60552297
2-(2,3-dimethylanilino)-N-[2-oxo-2-(propan-2-ylamino)ethyl]benzamide
CID 27743019
2-(2,3-dimethylanilino)-N-(2-fluorophenyl)benzamide
CID 18273886
2-hydroxy-3-methyl-N-(2-methylsulfonylethyl)benzamide
CID 54934799
N-[2-(dimethylamino)ethyl]-2-(2-methylanilino)benzamide
CID 163646514
copper 2-(2,3-dimethylanilino)benzoate
CID 135564277
N-(4-acetylphenyl)-2-(2,3-dimethylanilino)benzamide
CID 18207871
2-(2,3-dimethylanilino)-N-[(2S)-1-(ethylamino)-1-oxopropan-2-yl]benzamide
CID 39964889
CID 10739949
CID 10739949
deuterio 2-(2,3-dimethylanilino)benzoate
CID 175757896
2-[2-(2,3-dimethylanilino)phenyl]acetic acid
CID 14762938

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide?
The IUPAC name of 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide (CID 89000800) is 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide.
What is the SMILES notation for 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide?
The canonical SMILES for 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide is C=S(=O)(O)CCNC(=O)c1ccccc1Nc1cccc(C)c1C.
What is the InChIKey of 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide?
The InChIKey is QICRYIVLTMGXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-13-7-6-10-16(14(13)2)20-17-9-5-4-8-15(17)18(21)19-11-12-24(3,22)23/h4-10,20H,3,11-12H2,1-2H3,(H,19,21)(H,22,23).
What are the key properties of 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide?
2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide has a molecular weight of 346.45 g/mol, XLogP of 2.97, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylanilino)-N-[2-(hydroxy-methylidene-oxo-λ6-sulfanyl)ethyl]benzamide is sourced from PubChem (CID 89000800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).