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

C20H24N2O5S — CID 21312218

IUPAC4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCCCc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-2-5-14-6-8-16(9-7-14)27-19-17(22-10-3-4-11-22)12-15(20(23)24)13-18(19)28(21,25)26/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,24)(H2,21,25,26)
InChIKeyQOMSRZSUUOMCSP-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.38
Rot. Bonds7

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

4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312218) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312218
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCCCc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C20H24N2O5S/c1-2-5-14-6-8-16(9-7-14)27-19-17(22-10-3-4-11-22)12-15(20(23)24)13-18(19)28(21,25)26/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,24)(H2,21,25,26)
InChIKeyQOMSRZSUUOMCSP-UHFFFAOYSA-N
XLogP3.38
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312218) is 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is CCCc1ccc(Oc2c(N3CCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is QOMSRZSUUOMCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-2-5-14-6-8-16(9-7-14)27-19-17(22-10-3-4-11-22)12-15(20(23)24)13-18(19)28(21,25)26/h6-9,12-13H,2-5,10-11H2,1H3,(H,23,24)(H2,21,25,26).
What are the key properties of 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).