2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid

C19H20N2O5S — CID 164639782

IUPAC2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(N2CCC[C@@]3(C2)OCc2ccccc23)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O5S/c20-27(24,25)14-6-7-17(15(10-14)18(22)23)21-9-3-8-19(12-21)16-5-2-1-4-13(16)11-26-19/h1-2,4-7,10H,3,8-9,11-12H2,(H,22,23)(H2,20,24,25)/t19-/m0/s1
InChIKeyBURKEEREDMNNNP-IBGZPJMESA-N
MW388.44 g/mol
LogP2.06
Rot. Bonds3

About 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid

2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid (PubChem CID 164639782) has the molecular formula C19H20N2O5S and a molecular weight of 388.44 g/mol. Its IUPAC name is 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid.

Molecular Properties

Compound Name2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid
PubChem CID164639782
Molecular FormulaC19H20N2O5S
Molecular Weight388.44 g/mol
Exact Mass388.11
IUPAC Name2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid
SMILESNS(=O)(=O)c1ccc(N2CCC[C@@]3(C2)OCc2ccccc23)c(C(=O)O)c1
InChIInChI=1S/C19H20N2O5S/c20-27(24,25)14-6-7-17(15(10-14)18(22)23)21-9-3-8-19(12-21)16-5-2-1-4-13(16)11-26-19/h1-2,4-7,10H,3,8-9,11-12H2,(H,22,23)(H2,20,24,25)/t19-/m0/s1
InChIKeyBURKEEREDMNNNP-IBGZPJMESA-N
XLogP2.06
TPSA109.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid?
The IUPAC name of 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid (CID 164639782) is 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid.
What is the SMILES notation for 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid?
The canonical SMILES for 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid is NS(=O)(=O)c1ccc(N2CCC[C@@]3(C2)OCc2ccccc23)c(C(=O)O)c1.
What is the InChIKey of 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid?
The InChIKey is BURKEEREDMNNNP-IBGZPJMESA-N. The full InChI is InChI=1S/C19H20N2O5S/c20-27(24,25)14-6-7-17(15(10-14)18(22)23)21-9-3-8-19(12-21)16-5-2-1-4-13(16)11-26-19/h1-2,4-7,10H,3,8-9,11-12H2,(H,22,23)(H2,20,24,25)/t19-/m0/s1.
What are the key properties of 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid?
2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid has a molecular weight of 388.44 g/mol, XLogP of 2.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-spiro[1H-2-benzofuran-3,3'-piperidine]-1'-yl]-5-sulfamoylbenzoic acid is sourced from PubChem (CID 164639782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).