[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

C18H19ClN2O3S — CID 2389590

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-21(2)13-6-4-12(5-7-13)20-17(22)11-24-18(23)15-10-14(25-3)8-9-16(15)19/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeySQQQBFIRPQPDOI-UHFFFAOYSA-N
MW378.88 g/mol
LogP3.92
Rot. Bonds6

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (PubChem CID 2389590) has the molecular formula C18H19ClN2O3S and a molecular weight of 378.88 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
PubChem CID2389590
Molecular FormulaC18H19ClN2O3S
Molecular Weight378.88 g/mol
Exact Mass378.08
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
SMILESCSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c1
InChIInChI=1S/C18H19ClN2O3S/c1-21(2)13-6-4-12(5-7-13)20-17(22)11-24-18(23)15-10-14(25-3)8-9-16(15)19/h4-10H,11H2,1-3H3,(H,20,22)
InChIKeySQQQBFIRPQPDOI-UHFFFAOYSA-N
XLogP3.92
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.88
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dimethylanilino)-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 8013094
[2-[[4-(dimethylamino)phenyl]methyl-methylamino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 9200582
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 32689875
[2-[4-(morpholin-4-ylmethyl)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 26165035
[2-(3,4-dichloroanilino)-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 7768942
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4257818
[2-(4-fluoroanilino)-2-oxoethyl] 2-chloro-5-[(4-fluorophenyl)-methylsulfamoyl]benzoate
CID 29142275
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)amino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 3499392
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 2554112
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 2673777

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate (CID 2389590) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is CSc1ccc(Cl)c(C(=O)OCC(=O)Nc2ccc(N(C)C)cc2)c1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
The InChIKey is SQQQBFIRPQPDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3S/c1-21(2)13-6-4-12(5-7-13)20-17(22)11-24-18(23)15-10-14(25-3)8-9-16(15)19/h4-10H,11H2,1-3H3,(H,20,22).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate has a molecular weight of 378.88 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate is sourced from PubChem (CID 2389590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).