4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid

C17H20N2O5S — CID 70606662

IUPAC4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid
SMILESNS(=O)(=O)C1(Oc2ccccc2)C=CC(C(=O)O)=CC1N1CCCC1
InChIInChI=1S/C17H20N2O5S/c18-25(22,23)17(24-14-6-2-1-3-7-14)9-8-13(16(20)21)12-15(17)19-10-4-5-11-19/h1-3,6-9,12,15H,4-5,10-11H2,(H,20,21)(H2,18,22,23)
InChIKeyPKGONYKYABFZDW-UHFFFAOYSA-N
MW364.42 g/mol
LogP1.10
Rot. Bonds5

About 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid

4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70606662) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70606662
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid
SMILESNS(=O)(=O)C1(Oc2ccccc2)C=CC(C(=O)O)=CC1N1CCCC1
InChIInChI=1S/C17H20N2O5S/c18-25(22,23)17(24-14-6-2-1-3-7-14)9-8-13(16(20)21)12-15(17)19-10-4-5-11-19/h1-3,6-9,12,15H,4-5,10-11H2,(H,20,21)(H2,18,22,23)
InChIKeyPKGONYKYABFZDW-UHFFFAOYSA-N
XLogP1.10
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

bis(4-amino-4-phenoxycyclohexa-1,5-dien-1-yl)methanone
CID 134362905
2-iodo-1-phenoxycyclohexane-1-sulfonamide
CID 139267010
1-phenyl-2-pyrrolidin-1-ylcyclopropane-1-carboxamide;hydrochloride
CID 175899155
2-phenoxy-N-(2-pyrrolidin-1-ylcyclohexyl)propanamide
CID 57215948
4-methyl-4-phenyl-3-(trifluoromethyl)cyclohexa-1,5-diene-1-carboxylic acid
CID 152749460
phenyl 4-sulfamoylpiperazine-1-carboxylate
CID 61132871
diphenyl diazinane-1,2-dicarboxylate
CID 139696788
2-amino-1-phenoxycyclohexane-1-carboxylic acid
CID 151454561
phenyl 3-pyrrolidin-1-ylpiperidine-1-carboxylate
CID 63719182
1-[2-(1-aminoethyl)piperidin-1-yl]-2-phenoxypropan-1-one
CID 119437418
phenyl 3-[(sulfamoylamino)methyl]piperidine-1-carboxylate
CID 61132158
2-phenoxypiperidine-1-carboxamide
CID 140622685

Frequently Asked Questions

What is the IUPAC name of 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid (CID 70606662) is 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid is NS(=O)(=O)C1(Oc2ccccc2)C=CC(C(=O)O)=CC1N1CCCC1.
What is the InChIKey of 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is PKGONYKYABFZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c18-25(22,23)17(24-14-6-2-1-3-7-14)9-8-13(16(20)21)12-15(17)19-10-4-5-11-19/h1-3,6-9,12,15H,4-5,10-11H2,(H,20,21)(H2,18,22,23).
What are the key properties of 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid?
4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 1.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxy-3-pyrrolidin-1-yl-4-sulfamoylcyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70606662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).