N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide

C22H26Cl2N2O2S — CID 132717843

IUPACN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-15(21(28)25-22(2,3)4)26(13-16-5-7-17(23)8-6-16)20(27)14-29-19-11-9-18(24)10-12-19/h5-12,15H,13-14H2,1-4H3,(H,25,28)
InChIKeyUJYPOCXPPFYXFM-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.42
Rot. Bonds7

About N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide (PubChem CID 132717843) has the molecular formula C22H26Cl2N2O2S and a molecular weight of 453.44 g/mol. Its IUPAC name is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
PubChem CID132717843
Molecular FormulaC22H26Cl2N2O2S
Molecular Weight453.44 g/mol
Exact Mass452.11
IUPAC NameN-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
SMILESCC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1
InChIInChI=1S/C22H26Cl2N2O2S/c1-15(21(28)25-22(2,3)4)26(13-16-5-7-17(23)8-6-16)20(27)14-29-19-11-9-18(24)10-12-19/h5-12,15H,13-14H2,1-4H3,(H,25,28)
InChIKeyUJYPOCXPPFYXFM-UHFFFAOYSA-N
XLogP5.42
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-tert-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132712328
N-tert-butyl-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132720364
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide
CID 100558998
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclopentylpropanamide
CID 132614825
N-tert-butyl-2-[(4-chlorophenyl)methyl-(2-phenylsulfanylacetyl)amino]butanamide
CID 132712333
2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]-N-cyclohexylpropanamide
CID 132616694
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-[(2-chlorophenyl)methylsulfanyl]acetyl]amino]propanamide
CID 132721748
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132670367
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296
2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-fluorophenyl)methyl]amino]-N-propylpropanamide
CID 132667059
N-butyl-2-[[2-(4-chlorophenyl)sulfanylacetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132716534
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]propanamide
CID 132725554

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide?
The IUPAC name of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide (CID 132717843) is N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide.
What is the SMILES notation for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide?
The canonical SMILES for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide is CC(C(=O)NC(C)(C)C)N(Cc1ccc(Cl)cc1)C(=O)CSc1ccc(Cl)cc1.
What is the InChIKey of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide?
The InChIKey is UJYPOCXPPFYXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26Cl2N2O2S/c1-15(21(28)25-22(2,3)4)26(13-16-5-7-17(23)8-6-16)20(27)14-29-19-11-9-18(24)10-12-19/h5-12,15H,13-14H2,1-4H3,(H,25,28).
What are the key properties of N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide?
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide has a molecular weight of 453.44 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-chlorophenyl)sulfanylacetyl]amino]propanamide is sourced from PubChem (CID 132717843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).