2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

C21H24ClFN2O2S — CID 132667059

IUPAC2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN2O2S/c1-3-12-24-21(27)15(2)25(13-16-4-8-18(23)9-5-16)20(26)14-28-19-10-6-17(22)7-11-19/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyDNUITYXPWMKPCM-UHFFFAOYSA-N
MW422.95 g/mol
LogP4.51
Rot. Bonds9

About 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide

2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (PubChem CID 132667059) has the molecular formula C21H24ClFN2O2S and a molecular weight of 422.95 g/mol. Its IUPAC name is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
PubChem CID132667059
Molecular FormulaC21H24ClFN2O2S
Molecular Weight422.95 g/mol
Exact Mass422.12
IUPAC Name2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN2O2S/c1-3-12-24-21(27)15(2)25(13-16-4-8-18(23)9-5-16)20(26)14-28-19-10-6-17(22)7-11-19/h4-11,15H,3,12-14H2,1-2H3,(H,24,27)
InChIKeyDNUITYXPWMKPCM-UHFFFAOYSA-N
XLogP4.51
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.95
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132671067
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132717128
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132716534
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfanyl-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132677022
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 132717843
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100523438
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
2-[(4-fluorophenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132654274
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
4-(4-chlorophenyl)sulfanyl-N-[(4-fluorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100690465

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide (CID 132667059) is 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)C(C)N(Cc1ccc(F)cc1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is DNUITYXPWMKPCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN2O2S/c1-3-12-24-21(27)15(2)25(13-16-4-8-18(23)9-5-16)20(26)14-28-19-10-6-17(22)7-11-19/h4-11,15H,3,12-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide?
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 422.95 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 132667059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).