2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C19H20Cl2N2O2S — CID 25161920

IUPAC2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H20Cl2N2O2S/c1-13-3-6-15(7-4-13)22-18(24)11-26-12-19(25)23(2)10-14-5-8-16(20)17(21)9-14/h3-9H,10-12H2,1-2H3,(H,22,24)
InChIKeyIKBMSIIHEMRDOR-UHFFFAOYSA-N
MW411.35 g/mol
LogP4.63
Rot. Bonds7

About 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 25161920) has the molecular formula C19H20Cl2N2O2S and a molecular weight of 411.35 g/mol. Its IUPAC name is 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID25161920
Molecular FormulaC19H20Cl2N2O2S
Molecular Weight411.35 g/mol
Exact Mass410.06
IUPAC Name2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1
InChIInChI=1S/C19H20Cl2N2O2S/c1-13-3-6-15(7-4-13)22-18(24)11-26-12-19(25)23(2)10-14-5-8-16(20)17(21)9-14/h3-9H,10-12H2,1-2H3,(H,22,24)
InChIKeyIKBMSIIHEMRDOR-UHFFFAOYSA-N
XLogP4.63
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.35
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 25161920) is 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSCC(=O)N(C)Cc2ccc(Cl)c(Cl)c2)cc1.
What is the InChIKey of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is IKBMSIIHEMRDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N2O2S/c1-13-3-6-15(7-4-13)22-18(24)11-26-12-19(25)23(2)10-14-5-8-16(20)17(21)9-14/h3-9H,10-12H2,1-2H3,(H,22,24).
What are the key properties of 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 411.35 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,4-dichlorophenyl)methyl-methylamino]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 25161920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).