2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide

C24H30Cl2N2O2S — CID 132725417

IUPAC2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-16(2)14-27-24(30)18(4)28(15-20-21(25)6-5-7-22(20)26)23(29)12-13-31-19-10-8-17(3)9-11-19/h5-11,16,18H,12-15H2,1-4H3,(H,27,30)
InChIKeyFBJRYRVKZWYHOG-UHFFFAOYSA-N
MW481.49 g/mol
LogP5.97
Rot. Bonds10

About 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide

2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 132725417) has the molecular formula C24H30Cl2N2O2S and a molecular weight of 481.49 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID132725417
Molecular FormulaC24H30Cl2N2O2S
Molecular Weight481.49 g/mol
Exact Mass480.14
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
SMILESCc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)cc1
InChIInChI=1S/C24H30Cl2N2O2S/c1-16(2)14-27-24(30)18(4)28(15-20-21(25)6-5-7-22(20)26)23(29)12-13-31-19-10-8-17(3)9-11-19/h5-11,16,18H,12-15H2,1-4H3,(H,27,30)
InChIKeyFBJRYRVKZWYHOG-UHFFFAOYSA-N
XLogP5.97
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.49
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132725944
2-[(3-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 133152533
2-[(2-chlorophenyl)methyl-[3-(4-chlorophenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132721684
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]butanamide
CID 132946122
2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-ethylpropanamide
CID 132665972
2-[(4-fluorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide
CID 132711535
2-[[2-(2,6-dichlorophenyl)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132984809
(2R)-2-[3-(4-chlorophenyl)sulfanylpropanoyl-[(2-fluorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100719447
N-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]propanamide
CID 132721718
N-butyl-2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-3-phenylpropanamide
CID 133207357
(2R)-2-[(2-chlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-propan-2-ylpropanamide
CID 100670247
2-[(4-chlorophenyl)methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]-N-(2-methylpropyl)propanamide
CID 132712296

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide (CID 132725417) is 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide is Cc1ccc(SCCC(=O)N(Cc2c(Cl)cccc2Cl)C(C)C(=O)NCC(C)C)cc1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is FBJRYRVKZWYHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30Cl2N2O2S/c1-16(2)14-27-24(30)18(4)28(15-20-21(25)6-5-7-22(20)26)23(29)12-13-31-19-10-8-17(3)9-11-19/h5-11,16,18H,12-15H2,1-4H3,(H,27,30).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide?
2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 481.49 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-dichlorophenyl)methyl-[3-(4-methylphenyl)sulfanylpropanoyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 132725417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).