N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide

C23H31N3O6S — CID 55565313

IUPACN-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide
SMILESCCOc1ccc(NCC(=O)NCc2ccc(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H31N3O6S/c1-4-32-20-10-8-18(14-22(20)33(28,29)26-11-5-6-12-26)24-16-23(27)25-15-17-7-9-19(30-2)21(13-17)31-3/h7-10,13-14,24H,4-6,11-12,15-16H2,1-3H3,(H,25,27)
InChIKeyKKFKPNOESHMDSN-UHFFFAOYSA-N
MW477.58 g/mol
LogP2.62
Rot. Bonds11

About N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide

N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide (PubChem CID 55565313) has the molecular formula C23H31N3O6S and a molecular weight of 477.58 g/mol. Its IUPAC name is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide
PubChem CID55565313
Molecular FormulaC23H31N3O6S
Molecular Weight477.58 g/mol
Exact Mass477.19
IUPAC NameN-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide
SMILESCCOc1ccc(NCC(=O)NCc2ccc(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC1
InChIInChI=1S/C23H31N3O6S/c1-4-32-20-10-8-18(14-22(20)33(28,29)26-11-5-6-12-26)24-16-23(27)25-15-17-7-9-19(30-2)21(13-17)31-3/h7-10,13-14,24H,4-6,11-12,15-16H2,1-3H3,(H,25,27)
InChIKeyKKFKPNOESHMDSN-UHFFFAOYSA-N
XLogP2.62
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-[3-(dimethylsulfamoyl)-4-ethoxyanilino]acetamide
CID 55565700
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-pyrrolidin-1-ylanilino)acetamide
CID 109003193
N-[(4-ethoxy-3-methoxyphenyl)methyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 46486188
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-piperidin-1-ylsulfonylthiophene-2-carboxamide
CID 46486195
2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)-N-[2-(3-methylphenoxy)ethyl]acetamide
CID 55565121
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-ethylbenzamide
CID 26795599
N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)-4-(methoxymethyl)benzamide
CID 8624161
N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 26851836
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 24535056
3-(4-chlorophenyl)-N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)propanamide
CID 24620503
4-amino-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)pentanamide
CID 120559201
2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 9006776

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide?
The IUPAC name of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide (CID 55565313) is N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide?
The canonical SMILES for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide is CCOc1ccc(NCC(=O)NCc2ccc(OC)c(OC)c2)cc1S(=O)(=O)N1CCCC1.
What is the InChIKey of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide?
The InChIKey is KKFKPNOESHMDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S/c1-4-32-20-10-8-18(14-22(20)33(28,29)26-11-5-6-12-26)24-16-23(27)25-15-17-7-9-19(30-2)21(13-17)31-3/h7-10,13-14,24H,4-6,11-12,15-16H2,1-3H3,(H,25,27).
What are the key properties of N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide?
N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide has a molecular weight of 477.58 g/mol, XLogP of 2.62, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dimethoxyphenyl)methyl]-2-(4-ethoxy-3-pyrrolidin-1-ylsulfonylanilino)acetamide is sourced from PubChem (CID 55565313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).