4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid

C20H21N3O7S2 — CID 54045486

IUPAC4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(CCCn2ccnc2)cc1S(N)(=O)=O
InChIInChI=1S/C20H21N3O7S2/c1-31(26,27)18-12-15(20(24)25)5-7-16(18)30-17-6-4-14(11-19(17)32(21,28)29)3-2-9-23-10-8-22-13-23/h4-8,10-13H,2-3,9H2,1H3,(H,24,25)(H2,21,28,29)
InChIKeyLPGOZPCTZCJGMB-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.06
Rot. Bonds9

About 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid

4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid (PubChem CID 54045486) has the molecular formula C20H21N3O7S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid.

Molecular Properties

Compound Name4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
PubChem CID54045486
Molecular FormulaC20H21N3O7S2
Molecular Weight479.54 g/mol
Exact Mass479.08
IUPAC Name4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid
SMILESCS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(CCCn2ccnc2)cc1S(N)(=O)=O
InChIInChI=1S/C20H21N3O7S2/c1-31(26,27)18-12-15(20(24)25)5-7-16(18)30-17-6-4-14(11-19(17)32(21,28)29)3-2-9-23-10-8-22-13-23/h4-8,10-13H,2-3,9H2,1H3,(H,24,25)(H2,21,28,29)
InChIKeyLPGOZPCTZCJGMB-UHFFFAOYSA-N
XLogP2.06
TPSA158.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid?
The IUPAC name of 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid (CID 54045486) is 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid.
What is the SMILES notation for 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid?
The canonical SMILES for 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid is CS(=O)(=O)c1cc(C(=O)O)ccc1Oc1ccc(CCCn2ccnc2)cc1S(N)(=O)=O.
What is the InChIKey of 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid?
The InChIKey is LPGOZPCTZCJGMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O7S2/c1-31(26,27)18-12-15(20(24)25)5-7-16(18)30-17-6-4-14(11-19(17)32(21,28)29)3-2-9-23-10-8-22-13-23/h4-8,10-13H,2-3,9H2,1H3,(H,24,25)(H2,21,28,29).
What are the key properties of 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid?
4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid has a molecular weight of 479.54 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-imidazol-1-ylpropyl)-2-sulfamoylphenoxy]-3-methylsulfonylbenzoic acid is sourced from PubChem (CID 54045486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).