7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C18H25NO5S — CID 122072282

IUPAC7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCOc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C18H25NO5S/c1-2-3-4-11-24-14-6-8-15(9-7-14)25(22,23)19-13-5-10-17(19)16(12-13)18(20)21/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,20,21)
InChIKeyCFOMOQHOUWVITP-UHFFFAOYSA-N
MW367.47 g/mol
LogP2.88
Rot. Bonds8

About 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 122072282) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID122072282
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Name7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCCCCOc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1
InChIInChI=1S/C18H25NO5S/c1-2-3-4-11-24-14-6-8-15(9-7-14)25(22,23)19-13-5-10-17(19)16(12-13)18(20)21/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,20,21)
InChIKeyCFOMOQHOUWVITP-UHFFFAOYSA-N
XLogP2.88
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(4-Fluorophenoxy)propyl]-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 65523543
1-(3-Fluoro-4-methoxyphenyl)sulfonyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371015
1-[3-Fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonyl-3-methylpyrrolidine-3-carboxylic acid
CID 120398687
(3aS,6aR)-2-[4-(2,2,2-trifluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679593
7-[3-(Trifluoromethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 121659912
7-[2-(Trifluoromethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 121659919
7-(3-Fluoro-4-methoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 121659933
7-(2-Fluoro-4,5-dimethoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 121659940
(3S,4S)-1-[4-(2-methylpropoxy)phenyl]sulfonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 121817175
1-[3-Fluoro-4-(oxolan-3-ylmethoxy)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 122068518
(3aS,6aR)-2-[4-(2,2-difluoroethoxy)phenyl]sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122070715
7-[4-(2,2,2-Trifluoroethoxy)phenyl]sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072294

Frequently Asked Questions

What is the IUPAC name of 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 122072282) is 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCCCCOc1ccc(S(=O)(=O)N2C3CCC2C(C(=O)O)C3)cc1.
What is the InChIKey of 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is CFOMOQHOUWVITP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-2-3-4-11-24-14-6-8-15(9-7-14)25(22,23)19-13-5-10-17(19)16(12-13)18(20)21/h6-9,13,16-17H,2-5,10-12H2,1H3,(H,20,21).
What are the key properties of 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 367.47 g/mol, XLogP of 2.88, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-pentoxyphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 122072282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).