ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate

C26H35N3O7S — CID 46110216

IUPACethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H35N3O7S/c1-4-36-26(31)12-11-25(30)28-20-8-9-21(29-15-5-6-16-29)24(18-20)37(32,33)27-14-13-19-7-10-22(34-2)23(17-19)35-3/h7-10,17-18,27H,4-6,11-16H2,1-3H3,(H,28,30)
InChIKeyXHYKHIUEQMTYQV-UHFFFAOYSA-N
MW533.65 g/mol
LogP3.11
Rot. Bonds13

About ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate

ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate (PubChem CID 46110216) has the molecular formula C26H35N3O7S and a molecular weight of 533.65 g/mol. Its IUPAC name is ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate
PubChem CID46110216
Molecular FormulaC26H35N3O7S
Molecular Weight533.65 g/mol
Exact Mass533.22
IUPAC Nameethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C26H35N3O7S/c1-4-36-26(31)12-11-25(30)28-20-8-9-21(29-15-5-6-16-29)24(18-20)37(32,33)27-14-13-19-7-10-22(34-2)23(17-19)35-3/h7-10,17-18,27H,4-6,11-16H2,1-3H3,(H,28,30)
InChIKeyXHYKHIUEQMTYQV-UHFFFAOYSA-N
XLogP3.11
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.65
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide
CID 46110215
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
CID 46110521
3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979592
2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
CID 4853933
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide
CID 46110528
3-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-morpholin-4-ylphenyl]propanamide
CID 4849988
ethyl 4-oxo-4-[3-(propan-2-ylcarbamoyl)-4-pyrrolidin-1-ylanilino]butanoate
CID 42751125
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)butanediamide
CID 22427695
ethyl 4-oxo-4-(3-pyrrolidin-1-ylanilino)butanoate
CID 61062260
4-(3-ethoxycarbonyl-4-piperidin-1-ylanilino)-4-oxobutanoate
CID 6930029
N-(3,4-dimethoxyphenyl)-3-pyrrolidin-1-ylsulfonylpropanamide
CID 110342568
3-(3,4-dimethoxyphenyl)-N-(4-ethylsulfonylphenyl)propanamide
CID 42021780

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate (CID 46110216) is ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate is CCOC(=O)CCC(=O)Nc1ccc(N2CCCC2)c(S(=O)(=O)NCCc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate?
The InChIKey is XHYKHIUEQMTYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O7S/c1-4-36-26(31)12-11-25(30)28-20-8-9-21(29-15-5-6-16-29)24(18-20)37(32,33)27-14-13-19-7-10-22(34-2)23(17-19)35-3/h7-10,17-18,27H,4-6,11-16H2,1-3H3,(H,28,30).
What are the key properties of ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate?
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate has a molecular weight of 533.65 g/mol, XLogP of 3.11, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate is sourced from PubChem (CID 46110216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).