2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid

C20H23NO5S — CID 3776753

IUPAC2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C20H23NO5S/c1-2-26-19-9-8-17(14-18(19)20(22)23)27(24,25)21-12-10-16(11-13-21)15-6-4-3-5-7-15/h3-9,14,16H,2,10-13H2,1H3,(H,22,23)
InChIKeyBRXFWBZYIASROL-UHFFFAOYSA-N
MW389.47 g/mol
LogP3.35
Rot. Bonds6

About 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid

2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid (PubChem CID 3776753) has the molecular formula C20H23NO5S and a molecular weight of 389.47 g/mol. Its IUPAC name is 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid.

Molecular Properties

Compound Name2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid
PubChem CID3776753
Molecular FormulaC20H23NO5S
Molecular Weight389.47 g/mol
Exact Mass389.13
IUPAC Name2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid
SMILESCCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1C(=O)O
InChIInChI=1S/C20H23NO5S/c1-2-26-19-9-8-17(14-18(19)20(22)23)27(24,25)21-12-10-16(11-13-21)15-6-4-3-5-7-15/h3-9,14,16H,2,10-13H2,1H3,(H,22,23)
InChIKeyBRXFWBZYIASROL-UHFFFAOYSA-N
XLogP3.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.47
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid?
The IUPAC name of 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid (CID 3776753) is 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid.
What is the SMILES notation for 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid?
The canonical SMILES for 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid is CCOc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1C(=O)O.
What is the InChIKey of 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid?
The InChIKey is BRXFWBZYIASROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5S/c1-2-26-19-9-8-17(14-18(19)20(22)23)27(24,25)21-12-10-16(11-13-21)15-6-4-3-5-7-15/h3-9,14,16H,2,10-13H2,1H3,(H,22,23).
What are the key properties of 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid?
2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid has a molecular weight of 389.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-5-(4-phenylpiperidin-1-yl)sulfonylbenzoic acid is sourced from PubChem (CID 3776753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).