[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate

C29H34N2O6S — CID 154526179

IUPAC[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)cc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C29H34N2O6S/c1-5-27(21-8-10-23(11-9-21)31-14-6-7-15-31)29(32)37-28-13-12-26(16-20(28)2)38(33,34)30-22-17-24(35-3)19-25(18-22)36-4/h8-13,16-19,27,30H,5-7,14-15H2,1-4H3
InChIKeyJQSHUVCMEANNTD-UHFFFAOYSA-N
MW538.67 g/mol
LogP5.51
Rot. Bonds10

About [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate

[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate (PubChem CID 154526179) has the molecular formula C29H34N2O6S and a molecular weight of 538.67 g/mol. Its IUPAC name is [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate.

Molecular Properties

Compound Name[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
PubChem CID154526179
Molecular FormulaC29H34N2O6S
Molecular Weight538.67 g/mol
Exact Mass538.21
IUPAC Name[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate
SMILESCCC(C(=O)Oc1ccc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)cc1C)c1ccc(N2CCCC2)cc1
InChIInChI=1S/C29H34N2O6S/c1-5-27(21-8-10-23(11-9-21)31-14-6-7-15-31)29(32)37-28-13-12-26(16-20(28)2)38(33,34)30-22-17-24(35-3)19-25(18-22)36-4/h8-13,16-19,27,30H,5-7,14-15H2,1-4H3
InChIKeyJQSHUVCMEANNTD-UHFFFAOYSA-N
XLogP5.51
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.67
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The IUPAC name of [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate (CID 154526179) is [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate.
What is the SMILES notation for [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The canonical SMILES for [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate is CCC(C(=O)Oc1ccc(S(=O)(=O)Nc2cc(OC)cc(OC)c2)cc1C)c1ccc(N2CCCC2)cc1.
What is the InChIKey of [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
The InChIKey is JQSHUVCMEANNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2O6S/c1-5-27(21-8-10-23(11-9-21)31-14-6-7-15-31)29(32)37-28-13-12-26(16-20(28)2)38(33,34)30-22-17-24(35-3)19-25(18-22)36-4/h8-13,16-19,27,30H,5-7,14-15H2,1-4H3.
What are the key properties of [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate?
[4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate has a molecular weight of 538.67 g/mol, XLogP of 5.51, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3,5-dimethoxyphenyl)sulfamoyl]-2-methylphenyl] 2-(4-pyrrolidin-1-ylphenyl)butanoate is sourced from PubChem (CID 154526179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).