4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

C15H22N2O5S — CID 21312161

IUPAC4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCCCCOc1c(N2CCCC2)cc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-2-3-8-22-14-12(17-6-4-5-7-17)9-11(15(18)19)10-13(14)23(16,20)21/h9-10H,2-8H2,1H3,(H,18,19)(H2,16,20,21)
InChIKeyXJYBYCNVIZFUIX-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.81
Rot. Bonds7

About 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid

4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312161) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312161
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESCCCCOc1c(N2CCCC2)cc(C(=O)O)cc1S(N)(=O)=O
InChIInChI=1S/C15H22N2O5S/c1-2-3-8-22-14-12(17-6-4-5-7-17)9-11(15(18)19)10-13(14)23(16,20)21/h9-10H,2-8H2,1H3,(H,18,19)(H2,16,20,21)
InChIKeyXJYBYCNVIZFUIX-UHFFFAOYSA-N
XLogP1.81
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
4-(4-methoxyphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312206
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-benzylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 150509605
3-butoxy-4-methyl-5-sulfamoylbenzoic acid
CID 119091613
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312223
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312078
4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 143445722
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 155795908
3-methylbutyl 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 16657769

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312161) is 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is CCCCOc1c(N2CCCC2)cc(C(=O)O)cc1S(N)(=O)=O.
What is the InChIKey of 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is XJYBYCNVIZFUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-2-3-8-22-14-12(17-6-4-5-7-17)9-11(15(18)19)10-13(14)23(16,20)21/h9-10H,2-8H2,1H3,(H,18,19)(H2,16,20,21).
What are the key properties of 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 342.42 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).