[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

C19H21FN2O3S — CID 7762079

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O3S/c1-22(2)16-7-5-15(6-8-16)21-18(23)13-25-19(24)11-12-26-17-9-3-14(20)4-10-17/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyNPYVXANVMXUUKL-UHFFFAOYSA-N
MW376.45 g/mol
LogP3.56
Rot. Bonds8

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (PubChem CID 7762079) has the molecular formula C19H21FN2O3S and a molecular weight of 376.45 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
PubChem CID7762079
Molecular FormulaC19H21FN2O3S
Molecular Weight376.45 g/mol
Exact Mass376.13
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
SMILESCN(C)c1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)cc1
InChIInChI=1S/C19H21FN2O3S/c1-22(2)16-7-5-15(6-8-16)21-18(23)13-25-19(24)11-12-26-17-9-3-14(20)4-10-17/h3-10H,11-13H2,1-2H3,(H,21,23)
InChIKeyNPYVXANVMXUUKL-UHFFFAOYSA-N
XLogP3.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 53.56
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-(4-fluoroanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 8856195
(2-anilino-2-oxoethyl) 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651113
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7650866
[2-(4-fluoroanilino)-2-oxoethyl] 4-(dimethylamino)benzoate
CID 2519427
[2-(4-acetamidoanilino)-2-oxoethyl] 3-(3,4-difluorophenyl)sulfanylpropanoate
CID 8821822
N-[4-(diethylamino)phenyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 30898777
[2-[1-(4-fluorophenyl)ethylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 42976650
[2-(2-bromoanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651165
propyl 3-(4-fluorophenyl)sulfanylpropanoate
CID 78907883
[2-(4-cyanoanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 2479700
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583455
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 7651131

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate (CID 7762079) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate is CN(C)c1ccc(NC(=O)COC(=O)CCSc2ccc(F)cc2)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
The InChIKey is NPYVXANVMXUUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2O3S/c1-22(2)16-7-5-15(6-8-16)21-18(23)13-25-19(24)11-12-26-17-9-3-14(20)4-10-17/h3-10H,11-13H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate has a molecular weight of 376.45 g/mol, XLogP of 3.56, 8 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] 3-(4-fluorophenyl)sulfanylpropanoate is sourced from PubChem (CID 7762079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).