N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide

C22H22FN3O2S — CID 142474701

IUPACN-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide
SMILESNC(=O)c1ccccc1.NSc1ccc(NC(=O)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FN2OS.C7H7NO/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(20-17)9-7-13;8-7(9)6-4-2-1-3-5-6/h1-2,4-9H,3,10,17H2,(H,18,19);1-5H,(H2,8,9)
InChIKeyZHWGIKFEKNCAND-UHFFFAOYSA-N
MW411.50 g/mol
LogP4.15
Rot. Bonds6

About N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide

N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide (PubChem CID 142474701) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide.

Molecular Properties

Compound NameN-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide
PubChem CID142474701
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC NameN-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide
SMILESNC(=O)c1ccccc1.NSc1ccc(NC(=O)CCc2ccc(F)cc2)cc1
InChIInChI=1S/C15H15FN2OS.C7H7NO/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(20-17)9-7-13;8-7(9)6-4-2-1-3-5-6/h1-2,4-9H,3,10,17H2,(H,18,19);1-5H,(H2,8,9)
InChIKeyZHWGIKFEKNCAND-UHFFFAOYSA-N
XLogP4.15
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3-phenylpropanoylamino)benzamide
CID 675903
benzamide;N-[4-(tert-butylamino)sulfanylphenyl]-3-phenylpropanamide
CID 142474770
4-[[3-(4-fluorophenyl)propanoylamino]methyl]benzamide
CID 51195875
4-[(4-oxo-4-phenylbutanoyl)amino]benzamide
CID 9441934
4-[3-(4-cyanophenyl)propanoylamino]benzamide
CID 41484593
4-(3-phenylpropanoylamino)benzoic acid
CID 10492186
N-[4-(2-chloroethyl)phenyl]-3-phenylpropanamide
CID 114299237
3-phenyl-N-[4-(phenylcarbamoylamino)phenyl]propanamide
CID 17233492
3-(4-fluorophenyl)-N-[4-[(2,2,2-trifluoroacetyl)amino]phenyl]propanamide
CID 110622806
3-(4-fluorophenyl)-N-[4-(trifluoromethyl)phenyl]propanamide
CID 27844351
4-[2-(4-fluorophenyl)ethylcarbamothioylamino]benzamide
CID 18416469
3-(4-fluorophenyl)-N-pyridin-4-ylpropanamide
CID 30157880

Frequently Asked Questions

What is the IUPAC name of N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide?
The IUPAC name of N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide (CID 142474701) is N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide.
What is the SMILES notation for N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide?
The canonical SMILES for N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide is NC(=O)c1ccccc1.NSc1ccc(NC(=O)CCc2ccc(F)cc2)cc1.
What is the InChIKey of N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide?
The InChIKey is ZHWGIKFEKNCAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2OS.C7H7NO/c16-12-4-1-11(2-5-12)3-10-15(19)18-13-6-8-14(20-17)9-7-13;8-7(9)6-4-2-1-3-5-6/h1-2,4-9H,3,10,17H2,(H,18,19);1-5H,(H2,8,9).
What are the key properties of N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide?
N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide has a molecular weight of 411.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminosulfanylphenyl)-3-(4-fluorophenyl)propanamide;benzamide is sourced from PubChem (CID 142474701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).