2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid

C22H23N3O7S2 — CID 177380863

IUPAC2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C22H23N3O7S2/c23-33(28,29)20-8-6-17(7-9-20)10-12-25(34(30,31)21-5-2-11-24-14-21)15-18-3-1-4-19(13-18)32-16-22(26)27/h1-9,11,13-14H,10,12,15-16H2,(H,26,27)(H2,23,28,29)
InChIKeyVKHLPLUBXYRROX-UHFFFAOYSA-N
MW505.57 g/mol
LogP1.63
Rot. Bonds11

About 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid

2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (PubChem CID 177380863) has the molecular formula C22H23N3O7S2 and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
PubChem CID177380863
Molecular FormulaC22H23N3O7S2
Molecular Weight505.57 g/mol
Exact Mass505.10
IUPAC Name2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid
SMILESNS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1
InChIInChI=1S/C22H23N3O7S2/c23-33(28,29)20-8-6-17(7-9-20)10-12-25(34(30,31)21-5-2-11-24-14-21)15-18-3-1-4-19(13-18)32-16-22(26)27/h1-9,11,13-14H,10,12,15-16H2,(H,26,27)(H2,23,28,29)
InChIKeyVKHLPLUBXYRROX-UHFFFAOYSA-N
XLogP1.63
TPSA156.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid (CID 177380863) is 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is NS(=O)(=O)c1ccc(CCN(Cc2cccc(OCC(=O)O)c2)S(=O)(=O)c2cccnc2)cc1.
What is the InChIKey of 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
The InChIKey is VKHLPLUBXYRROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O7S2/c23-33(28,29)20-8-6-17(7-9-20)10-12-25(34(30,31)21-5-2-11-24-14-21)15-18-3-1-4-19(13-18)32-16-22(26)27/h1-9,11,13-14H,10,12,15-16H2,(H,26,27)(H2,23,28,29).
What are the key properties of 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid?
2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid has a molecular weight of 505.57 g/mol, XLogP of 1.63, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[pyridin-3-ylsulfonyl-[2-(4-sulfamoylphenyl)ethyl]amino]methyl]phenoxy]acetic acid is sourced from PubChem (CID 177380863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).