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

C17H17N3O7S — CID 21312078

IUPAC4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O7S/c18-28(25,26)15-10-11(17(21)22)9-14(19-7-1-2-8-19)16(15)27-13-5-3-12(4-6-13)20(23)24/h3-6,9-10H,1-2,7-8H2,(H,21,22)(H2,18,25,26)
InChIKeyTWKAAIPUQCWJDU-UHFFFAOYSA-N
MW407.40 g/mol
LogP2.33
Rot. Bonds6

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

4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (PubChem CID 21312078) has the molecular formula C17H17N3O7S and a molecular weight of 407.40 g/mol. Its IUPAC name is 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
PubChem CID21312078
Molecular FormulaC17H17N3O7S
Molecular Weight407.40 g/mol
Exact Mass407.08
IUPAC Name4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H17N3O7S/c18-28(25,26)15-10-11(17(21)22)9-14(19-7-1-2-8-19)16(15)27-13-5-3-12(4-6-13)20(23)24/h3-6,9-10H,1-2,7-8H2,(H,21,22)(H2,18,25,26)
InChIKeyTWKAAIPUQCWJDU-UHFFFAOYSA-N
XLogP2.33
TPSA153.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-methoxyphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312133
4-(4-aminophenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312122
4-(4-propylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312218
4-(3,5-dimethylphenoxy)-3-piperidin-1-yl-5-sulfamoylbenzoic acid
CID 21312144
4-(2,4-dimethylphenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312223
4-butoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 21312161
3-(3-methylpyrrolidin-1-yl)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21312217
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-phenoxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoate
CID 155795908
4-(1-methylcyclohexa-2,4-dien-1-yl)oxy-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid
CID 143445722
2-(5-nitro-2-pyrrolidin-1-ylphenyl)acetic acid
CID 70552620
5-acetyl-3-nitro-2-phenoxybenzenesulfonamide
CID 90124633
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368

Frequently Asked Questions

What is the IUPAC name of 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The IUPAC name of 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid (CID 21312078) is 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid.
What is the SMILES notation for 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The canonical SMILES for 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
The InChIKey is TWKAAIPUQCWJDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O7S/c18-28(25,26)15-10-11(17(21)22)9-14(19-7-1-2-8-19)16(15)27-13-5-3-12(4-6-13)20(23)24/h3-6,9-10H,1-2,7-8H2,(H,21,22)(H2,18,25,26).
What are the key properties of 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid?
4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid has a molecular weight of 407.40 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-nitrophenoxy)-3-pyrrolidin-1-yl-5-sulfamoylbenzoic acid is sourced from PubChem (CID 21312078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).