2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide

C21H24Cl2N2O3S — CID 132675459

IUPAC2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-14(21(27)24-2)25(11-15-6-4-7-16(10-15)28-3)20(26)13-29-12-17-18(22)8-5-9-19(17)23/h4-10,14H,11-13H2,1-3H3,(H,24,27)
InChIKeyTXFYMWGUBVMAII-UHFFFAOYSA-N
MW455.41 g/mol
LogP4.40
Rot. Bonds9

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

2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 132675459) has the molecular formula C21H24Cl2N2O3S and a molecular weight of 455.41 g/mol. Its IUPAC name is 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID132675459
Molecular FormulaC21H24Cl2N2O3S
Molecular Weight455.41 g/mol
Exact Mass454.09
IUPAC Name2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl
InChIInChI=1S/C21H24Cl2N2O3S/c1-14(21(27)24-2)25(11-15-6-4-7-16(10-15)28-3)20(26)13-29-12-17-18(22)8-5-9-19(17)23/h4-10,14H,11-13H2,1-3H3,(H,24,27)
InChIKeyTXFYMWGUBVMAII-UHFFFAOYSA-N
XLogP4.40
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[(2-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132666445
2-[[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132675457
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132677478
(2R)-2-[(4-bromophenyl)methyl-[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]-N-methylpropanamide
CID 100646016
(2S)-2-[[2-[(3,4-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100522597
2-[[2-(2,6-dichlorophenyl)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132671188
2-[(3-methoxyphenyl)methyl-(2-phenylsulfanylacetyl)amino]-N-methylpropanamide
CID 132655936
(2S)-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100516786
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100610311
(2S)-2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(2-methylphenyl)methyl]amino]-N-methylpropanamide
CID 100568564
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600497
(2R)-N-[(2S)-butan-2-yl]-2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100600476

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 132675459) is 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide is CNC(=O)C(C)N(Cc1cccc(OC)c1)C(=O)CSCc1c(Cl)cccc1Cl.
What is the InChIKey of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is TXFYMWGUBVMAII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2N2O3S/c1-14(21(27)24-2)25(11-15-6-4-7-16(10-15)28-3)20(26)13-29-12-17-18(22)8-5-9-19(17)23/h4-10,14H,11-13H2,1-3H3,(H,24,27).
What are the key properties of 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide?
2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 455.41 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 132675459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).