4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid

C20H24N2O5S — CID 21312144

IUPAC4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
SMILESCc1cc(C)cc(Oc2c(N3CCCCC3)cc(C(=O)O)cc2S(N)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-13-8-14(2)10-16(9-13)27-19-17(22-6-4-3-5-7-22)11-15(20(23)24)12-18(19)28(21,25)26/h8-12H,3-7H2,1-2H3,(H,23,24)(H2,21,25,26)
InChIKeyVNSAYSZOTIFJAH-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.43
Rot. Bonds5

About 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid

4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312144) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312144
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Name4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
SMILESCc1cc(C)cc(Oc2c(N3CCCCC3)cc(C(=O)O)cc2S(N)(=O)=O)c1
InChIInChI=1S/C20H24N2O5S/c1-13-8-14(2)10-16(9-13)27-19-17(22-6-4-3-5-7-22)11-15(20(23)24)12-18(19)28(21,25)26/h8-12H,3-7H2,1-2H3,(H,23,24)(H2,21,25,26)
InChIKeyVNSAYSZOTIFJAH-UHFFFAOYSA-N
XLogP3.43
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-methoxyphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312206
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312223
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
3-(3,4-dimethylpyrrolidin-1-yl)-4-(4-methylphenoxy)-5-sulfamoylbenzoic acid
CID 21312130
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
CID 143445723
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 155795908
3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21312217

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid (CID 21312144) is 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid is Cc1cc(C)cc(Oc2c(N3CCCCC3)cc(C(=O)O)cc2S(N)(=O)=O)c1.
What is the InChIKey of 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is VNSAYSZOTIFJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-13-8-14(2)10-16(9-13)27-19-17(22-6-4-3-5-7-22)11-15(20(23)24)12-18(19)28(21,25)26/h8-12H,3-7H2,1-2H3,(H,23,24)(H2,21,25,26).
What are the key properties of 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 404.49 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).