2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

C24H33N3O5S — CID 133189259

IUPAC2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C24H33N3O5S/c1-18(27(33(4,29)30)21-10-11-22(31-2)23(15-21)32-3)24(28)25-16-19-8-7-9-20(14-19)17-26-12-5-6-13-26/h7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,25,28)
InChIKeyYBSPGQMYCHCCGL-UHFFFAOYSA-N
MW475.61 g/mol
LogP2.77
Rot. Bonds10

About 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide

2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (PubChem CID 133189259) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
PubChem CID133189259
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Name2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
SMILESCOc1ccc(N(C(C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1OC
InChIInChI=1S/C24H33N3O5S/c1-18(27(33(4,29)30)21-10-11-22(31-2)23(15-21)32-3)24(28)25-16-19-8-7-9-20(14-19)17-26-12-5-6-13-26/h7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,25,28)
InChIKeyYBSPGQMYCHCCGL-UHFFFAOYSA-N
XLogP2.77
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072000
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190492
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 133190418
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125072340
(2R)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]propanamide
CID 125072410
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 132947898
(2R)-N-[(3,4-dimethoxyphenyl)methyl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 99959242
(2S)-2-(3,4-dimethyl-N-methylsulfonylanilino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 94015378
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)propanamide
CID 132662735
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133189180
(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125070911
2-(4-methoxy-N-methylsulfonylanilino)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]propanamide
CID 133166185

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The IUPAC name of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide (CID 133189259) is 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The canonical SMILES for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is COc1ccc(N(C(C)C(=O)NCc2cccc(CN3CCCC3)c2)S(C)(=O)=O)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
The InChIKey is YBSPGQMYCHCCGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-18(27(33(4,29)30)21-10-11-22(31-2)23(15-21)32-3)24(28)25-16-19-8-7-9-20(14-19)17-26-12-5-6-13-26/h7-11,14-15,18H,5-6,12-13,16-17H2,1-4H3,(H,25,28).
What are the key properties of 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide?
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide has a molecular weight of 475.61 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 133189259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).