2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

C25H35N3O5S — CID 133166274

IUPAC2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(OC)c(N(C(C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O5S/c1-19(28(34(4,30)31)23-16-22(32-2)12-13-24(23)33-3)25(29)26-17-20-10-6-7-11-21(20)18-27-14-8-5-9-15-27/h6-7,10-13,16,19H,5,8-9,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyAYPFFHOOXFXYEX-UHFFFAOYSA-N
MW489.64 g/mol
LogP3.16
Rot. Bonds10

About 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133166274) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133166274
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(OC)c(N(C(C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C25H35N3O5S/c1-19(28(34(4,30)31)23-16-22(32-2)12-13-24(23)33-3)25(29)26-17-20-10-6-7-11-21(20)18-27-14-8-5-9-15-27/h6-7,10-13,16,19H,5,8-9,14-15,17-18H2,1-4H3,(H,26,29)
InChIKeyAYPFFHOOXFXYEX-UHFFFAOYSA-N
XLogP3.16
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072461
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166189
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166200
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125074182
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(naphthalen-2-ylmethyl)propanamide
CID 133218878
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072446
2-(N-methylsulfonyl-4-phenoxyanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190543
2-(3,5-dichloro-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166276
2-(4-fluoro-N-methylsulfonylanilino)-N-[[2-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133190550
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189259
2-(5-chloro-2-methoxy-N-methylsulfonylanilino)-N-[(2-methylphenyl)methyl]propanamide
CID 53281375

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133166274) is 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is COc1ccc(OC)c(N(C(C)C(=O)NCc2ccccc2CN2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is AYPFFHOOXFXYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O5S/c1-19(28(34(4,30)31)23-16-22(32-2)12-13-24(23)33-3)25(29)26-17-20-10-6-7-11-21(20)18-27-14-8-5-9-15-27/h6-7,10-13,16,19H,5,8-9,14-15,17-18H2,1-4H3,(H,26,29).
What are the key properties of 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 489.64 g/mol, XLogP of 3.16, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133166274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).