2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

C21H22Cl4N2O2S — CID 132681302

IUPAC2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl4N2O2S/c1-3-19(21(29)26-2)27(10-14-15(22)5-4-6-16(14)23)20(28)12-30-11-13-7-8-17(24)18(25)9-13/h4-9,19H,3,10-12H2,1-2H3,(H,26,29)
InChIKeyDHYLISDCRTXKDG-UHFFFAOYSA-N
MW508.30 g/mol
LogP6.09
Rot. Bonds9

About 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide

2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (PubChem CID 132681302) has the molecular formula C21H22Cl4N2O2S and a molecular weight of 508.30 g/mol. Its IUPAC name is 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
PubChem CID132681302
Molecular FormulaC21H22Cl4N2O2S
Molecular Weight508.30 g/mol
Exact Mass506.02
IUPAC Name2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
SMILESCCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C21H22Cl4N2O2S/c1-3-19(21(29)26-2)27(10-14-15(22)5-4-6-16(14)23)20(28)12-30-11-13-7-8-17(24)18(25)9-13/h4-9,19H,3,10-12H2,1-2H3,(H,26,29)
InChIKeyDHYLISDCRTXKDG-UHFFFAOYSA-N
XLogP6.09
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.30
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132671830
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 132683391
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylpropanamide
CID 100710833
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]butanamide
CID 132738531
2-[(2,4-dichlorophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide
CID 132681294
(2S)-2-[[2-[(3-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596675
(2R)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylbutanamide
CID 100596686
2-[(2,6-dichlorophenyl)methyl-[2-[(4-methylphenyl)methylsulfanyl]acetyl]amino]-N-ethylbutanamide
CID 132676978
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154127
2-[(2-chlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132624608
2-[benzyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-propan-2-ylbutanamide
CID 132676936
N-tert-butyl-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132729890

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide (CID 132681302) is 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is CCC(C(=O)NC)N(Cc1c(Cl)cccc1Cl)C(=O)CSCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
The InChIKey is DHYLISDCRTXKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl4N2O2S/c1-3-19(21(29)26-2)27(10-14-15(22)5-4-6-16(14)23)20(28)12-30-11-13-7-8-17(24)18(25)9-13/h4-9,19H,3,10-12H2,1-2H3,(H,26,29).
What are the key properties of 2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide?
2-[(2,6-dichlorophenyl)methyl-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide has a molecular weight of 508.30 g/mol, XLogP of 6.09, 9 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-[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132681302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).