2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide

C25H35N3O4S — CID 55537197

IUPAC2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)N2CCCCC2)cc1
InChIInChI=1S/C25H35N3O4S/c1-19-8-13-23(16-20(19)2)33(30,31)27(3)18-25(29)26-17-24(28-14-6-5-7-15-28)21-9-11-22(32-4)12-10-21/h8-13,16,24H,5-7,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyJUEFIYOLHJFQIA-UHFFFAOYSA-N
MW473.64 g/mol
LogP3.28
Rot. Bonds9

About 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide

2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide (PubChem CID 55537197) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide.

Molecular Properties

Compound Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
PubChem CID55537197
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC Name2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide
SMILESCOc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)N2CCCCC2)cc1
InChIInChI=1S/C25H35N3O4S/c1-19-8-13-23(16-20(19)2)33(30,31)27(3)18-25(29)26-17-24(28-14-6-5-7-15-28)21-9-11-22(32-4)12-10-21/h8-13,16,24H,5-7,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyJUEFIYOLHJFQIA-UHFFFAOYSA-N
XLogP3.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,4-dimethylphenoxy)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]acetamide
CID 17014583
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]butanamide
CID 55358316
(2R)-2-(3,4-dimethylphenoxy)-N-[(2S)-2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 35341970
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 42920128
N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43006589
N-[(2S)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 41155776
N-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methyl-5-sulfamoylbenzamide
CID 27772015
N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]propanamide
CID 47101154
3-(dimethylsulfamoyl)-N-[2-[[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]benzamide
CID 24544194
2-[(4-methoxy-3-methylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 2230318
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-2-[(4-methoxyphenyl)sulfonyl-methylamino]acetamide
CID 26034287
3-[(4-bromophenyl)sulfonylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]propanamide
CID 42905295

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
The IUPAC name of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide (CID 55537197) is 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide.
What is the SMILES notation for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
The canonical SMILES for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide is COc1ccc(C(CNC(=O)CN(C)S(=O)(=O)c2ccc(C)c(C)c2)N2CCCCC2)cc1.
What is the InChIKey of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
The InChIKey is JUEFIYOLHJFQIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-19-8-13-23(16-20(19)2)33(30,31)27(3)18-25(29)26-17-24(28-14-6-5-7-15-28)21-9-11-22(32-4)12-10-21/h8-13,16,24H,5-7,14-15,17-18H2,1-4H3,(H,26,29).
What are the key properties of 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide?
2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide has a molecular weight of 473.64 g/mol, XLogP of 3.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethylphenyl)sulfonyl-methylamino]-N-[2-(4-methoxyphenyl)-2-piperidin-1-ylethyl]acetamide is sourced from PubChem (CID 55537197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).