4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid

C18H21N3O5S — CID 21312122

IUPAC4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
SMILESNc1ccc(Oc2c(N3CCCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N3O5S/c19-13-4-6-14(7-5-13)26-17-15(21-8-2-1-3-9-21)10-12(18(22)23)11-16(17)27(20,24)25/h4-7,10-11H,1-3,8-9,19H2,(H,22,23)(H2,20,24,25)
InChIKeyFKGWFNHDOHESOG-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.40
Rot. Bonds5

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

4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312122) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312122
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
SMILESNc1ccc(Oc2c(N3CCCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1
InChIInChI=1S/C18H21N3O5S/c19-13-4-6-14(7-5-13)26-17-15(21-8-2-1-3-9-21)10-12(18(22)23)11-16(17)27(20,24)25/h4-7,10-11H,1-3,8-9,19H2,(H,22,23)(H2,20,24,25)
InChIKeyFKGWFNHDOHESOG-UHFFFAOYSA-N
XLogP2.40
TPSA135.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzenecarbodithioate
CID 143445723
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312223
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
3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21312217
3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 16657769

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid (CID 21312122) is 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid is Nc1ccc(Oc2c(N3CCCCC3)cc(C(=O)O)cc2S(N)(=O)=O)cc1.
What is the InChIKey of 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is FKGWFNHDOHESOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c19-13-4-6-14(7-5-13)26-17-15(21-8-2-1-3-9-21)10-12(18(22)23)11-16(17)27(20,24)25/h4-7,10-11H,1-3,8-9,19H2,(H,22,23)(H2,20,24,25).
What are the key properties of 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid?
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 391.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).