4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide

C18H21ClN2OS — CID 9124093

IUPAC4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2OS/c1-20-18(22)15-5-3-14(4-6-15)13-21(2)11-12-23-17-9-7-16(19)8-10-17/h3-10H,11-13H2,1-2H3,(H,20,22)
InChIKeyAQCSGRLSUWKAMK-UHFFFAOYSA-N
MW348.90 g/mol
LogP3.92
Rot. Bonds7

About 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide

4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 9124093) has the molecular formula C18H21ClN2OS and a molecular weight of 348.90 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
PubChem CID9124093
Molecular FormulaC18H21ClN2OS
Molecular Weight348.90 g/mol
Exact Mass348.11
IUPAC Name4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)CCSc2ccc(Cl)cc2)cc1
InChIInChI=1S/C18H21ClN2OS/c1-20-18(22)15-5-3-14(4-6-15)13-21(2)11-12-23-17-9-7-16(19)8-10-17/h3-10H,11-13H2,1-2H3,(H,20,22)
InChIKeyAQCSGRLSUWKAMK-UHFFFAOYSA-N
XLogP3.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.90
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2,5-dichlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide
CID 9124097
4-[[2-(2,5-dichlorophenoxy)ethyl-methylamino]methyl]-N-methylbenzamide
CID 112797194
4-[[[4-[(4-chlorophenyl)sulfanylmethyl]benzoyl]-cyclopropylamino]methyl]-N-methylbenzamide
CID 34181015
N-tert-butyl-2-[2-(4-chlorophenyl)sulfanylethyl-methylamino]acetamide
CID 8767484
4-[[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-methylamino]methyl]-N-methylbenzamide
CID 51233025
methyl 3-[methyl-[[4-(methylcarbamoyl)phenyl]methyl]amino]propanoate
CID 37215555
4-[(E)-3-[2-(4-chlorophenyl)sulfanylethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002699
4-[[[[2-(4-chlorophenyl)sulfanylethylamino]-(ethylamino)methylidene]amino]methyl]-N-methylbenzamide;hydroiodide
CID 111371988
N-methyl-4-[[methyl-[2-(4-methylphenyl)sulfanylacetyl]amino]methyl]benzamide
CID 38748417
N,N'-bis[(4-chlorophenyl)methyl]-N,N'-dimethylethane-1,2-diamine
CID 10472232
N-methyl-4-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzamide
CID 42540672
4-[[[3-(carbamoylamino)-3-oxopropyl]-methylamino]methyl]-N-methylbenzamide
CID 42540850

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide (CID 9124093) is 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)CCSc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is AQCSGRLSUWKAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2OS/c1-20-18(22)15-5-3-14(4-6-15)13-21(2)11-12-23-17-9-7-16(19)8-10-17/h3-10H,11-13H2,1-2H3,(H,20,22).
What are the key properties of 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide?
4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 348.90 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)sulfanylethyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 9124093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).