2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide

C19H23ClN2O2S — CID 4882601

IUPAC2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide
SMILESCOc1ccc(C(CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1
InChIInChI=1S/C19H23ClN2O2S/c1-22(2)18(13-5-7-14(24-3)8-6-13)12-21-19(23)16-11-15(25-4)9-10-17(16)20/h5-11,18H,12H2,1-4H3,(H,21,23)
InChIKeyLLWPUMKFYHZTGM-UHFFFAOYSA-N
MW378.93 g/mol
LogP4.10
Rot. Bonds7

About 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide

2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide (PubChem CID 4882601) has the molecular formula C19H23ClN2O2S and a molecular weight of 378.93 g/mol. Its IUPAC name is 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide
PubChem CID4882601
Molecular FormulaC19H23ClN2O2S
Molecular Weight378.93 g/mol
Exact Mass378.12
IUPAC Name2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide
SMILESCOc1ccc(C(CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1
InChIInChI=1S/C19H23ClN2O2S/c1-22(2)18(13-5-7-14(24-3)8-6-13)12-21-19(23)16-11-15(25-4)9-10-17(16)20/h5-11,18H,12H2,1-4H3,(H,21,23)
InChIKeyLLWPUMKFYHZTGM-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide?
The IUPAC name of 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide (CID 4882601) is 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide.
What is the SMILES notation for 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide?
The canonical SMILES for 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide is COc1ccc(C(CNC(=O)c2cc(SC)ccc2Cl)N(C)C)cc1.
What is the InChIKey of 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide?
The InChIKey is LLWPUMKFYHZTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O2S/c1-22(2)18(13-5-7-14(24-3)8-6-13)12-21-19(23)16-11-15(25-4)9-10-17(16)20/h5-11,18H,12H2,1-4H3,(H,21,23).
What are the key properties of 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide?
2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide has a molecular weight of 378.93 g/mol, XLogP of 4.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-5-methylsulfanylbenzamide is sourced from PubChem (CID 4882601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).