2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide

C18H26Cl2N2O2S — CID 67865429

IUPAC2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CCS(C)=O)CN1CCCC1
InChIInChI=1S/C18H26Cl2N2O2S/c1-21(18(23)12-14-5-6-16(19)17(20)11-14)15(7-10-25(2)24)13-22-8-3-4-9-22/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3
InChIKeyKBRRTTPLSWFUBV-UHFFFAOYSA-N
MW405.39 g/mol
LogP3.23
Rot. Bonds8

About 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide

2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide (PubChem CID 67865429) has the molecular formula C18H26Cl2N2O2S and a molecular weight of 405.39 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide
PubChem CID67865429
Molecular FormulaC18H26Cl2N2O2S
Molecular Weight405.39 g/mol
Exact Mass404.11
IUPAC Name2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide
SMILESCN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CCS(C)=O)CN1CCCC1
InChIInChI=1S/C18H26Cl2N2O2S/c1-21(18(23)12-14-5-6-16(19)17(20)11-14)15(7-10-25(2)24)13-22-8-3-4-9-22/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3
InChIKeyKBRRTTPLSWFUBV-UHFFFAOYSA-N
XLogP3.23
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,4-dichlorophenyl)-N-[(2S)-1-(3-isothiocyanatophenyl)-3-pyrrolidin-1-ylpropan-2-yl]-N-methylacetamide
CID 102461842
N-[(1S)-1-(4-amino-3,5-dibromophenyl)-2-pyrrolidin-1-ylethyl]-2-(3,4-dichlorophenyl)-N-methylacetamide
CID 10393104
2-(3,4-dichlorophenyl)-N-methyl-N-[(S)-phenyl(pyrrolidin-1-yl)methyl]acetamide;propane
CID 160603620
2-(3,4-dichlorophenyl)-N-hydroxy-N-(1-phenyl-2-piperidin-1-ylethyl)acetamide
CID 18938999
2-(3,4-dichlorophenyl)-N-[1-[3-(2-hydroxyprop-2-enoxy)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide;ethane
CID 142136685
2-(3,4-dichlorophenyl)-N-[2-(3,4-dihydroxypyrrolidin-1-yl)-1-phenylethyl]-N-methylacetamide
CID 123194811
2-(3,4-dichlorophenyl)-N,N-dimethylacetamide
CID 14740023
2-(3,4-dichlorophenyl)-N-methyl-N-(2-pyrrolidin-1-ylcyclohexyl)acetamide;hydrochloride
CID 19872097
2-(3,4-dichlorophenyl)-N-[1-[4-(2-methoxyperoxyperoxyethylamino)phenyl]-2-pyrrolidin-1-ylethyl]-N-methylacetamide
CID 146176724
N-[1-(azepan-1-yl)-3-(3,4-dichlorophenyl)propan-2-yl]-2-(3,4-dichlorophenyl)acetamide
CID 10277951
2-(3,4-dichlorophenyl)-N-methyl-N-(1-propan-2-ylpiperidin-4-yl)acetamide
CID 134046949
2-[[4-[3-[(1S)-1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]anilino]-4-oxobutanoyl]amino]acetic acid
CID 10232392

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide (CID 67865429) is 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide is CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C(CCS(C)=O)CN1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide?
The InChIKey is KBRRTTPLSWFUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2N2O2S/c1-21(18(23)12-14-5-6-16(19)17(20)11-14)15(7-10-25(2)24)13-22-8-3-4-9-22/h5-6,11,15H,3-4,7-10,12-13H2,1-2H3.
What are the key properties of 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide?
2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide has a molecular weight of 405.39 g/mol, XLogP of 3.23, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-methyl-N-(4-methylsulfinyl-1-pyrrolidin-1-ylbutan-2-yl)acetamide is sourced from PubChem (CID 67865429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).