3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide

C26H28FN3O2S — CID 4548541

IUPAC3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1)c1ccccc1
InChIInChI=1S/C26H28FN3O2S/c1-3-30(22-8-5-4-6-9-22)17-7-16-28-26(32)20-10-15-25(24(18-20)29-19(2)31)33-23-13-11-21(27)12-14-23/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyUMYNURCKONWGQZ-UHFFFAOYSA-N
MW465.59 g/mol
LogP5.58
Rot. Bonds10

About 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide

3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide (PubChem CID 4548541) has the molecular formula C26H28FN3O2S and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide
PubChem CID4548541
Molecular FormulaC26H28FN3O2S
Molecular Weight465.59 g/mol
Exact Mass465.19
IUPAC Name3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide
SMILESCCN(CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1)c1ccccc1
InChIInChI=1S/C26H28FN3O2S/c1-3-30(22-8-5-4-6-9-22)17-7-16-28-26(32)20-10-15-25(24(18-20)29-19(2)31)33-23-13-11-21(27)12-14-23/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,28,32)(H,29,31)
InChIKeyUMYNURCKONWGQZ-UHFFFAOYSA-N
XLogP5.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.59
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Apadoline
CID 179334
N-cyclopentyl-4-(4-fluorophenyl)sulfonyl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25195469
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-[(4-fluorobenzoyl)amino]benzamide
CID 39994248
3-benzamido-N-[2-(4-fluorophenyl)ethyl]benzamide
CID 1302375
N-[(4-fluorophenyl)methyl]-N-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 2460170
N-ethyl-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylbenzamide
CID 2540090
N-butyl-10-methyl-11-oxo-10,11-dihydrodibenzo[b,f][1,4]thiazepine-8-carboxamide
CID 4668743
N-[(2-fluorophenyl)methyl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 4781208
N-(3-fluorophenyl)-4-methyl-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 5082266
4-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24686106
3-(dimethylamino)-N-(3-phenylsulfanylpropyl)benzamide
CID 24818355
4-[(2-Chloro-6-fluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine-6-carboxamide
CID 3369827

Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
The IUPAC name of 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide (CID 4548541) is 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide.
What is the SMILES notation for 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
The canonical SMILES for 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide is CCN(CCCNC(=O)c1ccc(Sc2ccc(F)cc2)c(NC(C)=O)c1)c1ccccc1.
What is the InChIKey of 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
The InChIKey is UMYNURCKONWGQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O2S/c1-3-30(22-8-5-4-6-9-22)17-7-16-28-26(32)20-10-15-25(24(18-20)29-19(2)31)33-23-13-11-21(27)12-14-23/h4-6,8-15,18H,3,7,16-17H2,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide?
3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide has a molecular weight of 465.59 g/mol, XLogP of 5.58, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[3-(N-ethylanilino)propyl]-4-(4-fluorophenyl)sulfanylbenzamide is sourced from PubChem (CID 4548541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).