4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C24H24N2O5S — CID 150509605

IUPAC4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C24H24N2O5S/c25-32(29,30)22-16-19(24(27)28)15-21(26-12-4-5-13-26)23(22)31-20-10-8-18(9-11-20)14-17-6-2-1-3-7-17/h1-3,6-11,15-16H,4-5,12-14H2,(H,27,28)(H2,25,29,30)
InChIKeyHZOBHWVJLNAONU-UHFFFAOYSA-N
MW452.53 g/mol
LogP4.02
Rot. Bonds7

About 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 150509605) has the molecular formula C24H24N2O5S and a molecular weight of 452.53 g/mol. Its IUPAC name is 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID150509605
Molecular FormulaC24H24N2O5S
Molecular Weight452.53 g/mol
Exact Mass452.14
IUPAC Name4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C24H24N2O5S/c25-32(29,30)22-16-19(24(27)28)15-21(26-12-4-5-13-26)23(22)31-20-10-8-18(9-11-20)14-17-6-2-1-3-7-17/h1-3,6-11,15-16H,4-5,12-14H2,(H,27,28)(H2,25,29,30)
InChIKeyHZOBHWVJLNAONU-UHFFFAOYSA-N
XLogP4.02
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.53
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 150509605) is 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccc(Cc2ccccc2)cc1.
What is the InChIKey of 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is HZOBHWVJLNAONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5S/c25-32(29,30)22-16-19(24(27)28)15-21(26-12-4-5-13-26)23(22)31-20-10-8-18(9-11-20)14-17-6-2-1-3-7-17/h1-3,6-11,15-16H,4-5,12-14H2,(H,27,28)(H2,25,29,30).
What are the key properties of 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 452.53 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 150509605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).