2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid

C16H16N2O9S2 — CID 169487948

IUPAC2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C16H16N2O9S2/c19-15(20)9-17-28(23,24)13-5-1-11(2-6-13)27-12-3-7-14(8-4-12)29(25,26)18-10-16(21)22/h1-8,17-18H,9-10H2,(H,19,20)(H,21,22)
InChIKeyPKRYHUNFKZDNNP-UHFFFAOYSA-N
MW444.44 g/mol
LogP0.20
Rot. Bonds10

About 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid

2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid (PubChem CID 169487948) has the molecular formula C16H16N2O9S2 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
PubChem CID169487948
Molecular FormulaC16H16N2O9S2
Molecular Weight444.44 g/mol
Exact Mass444.03
IUPAC Name2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid
SMILESO=C(O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1
InChIInChI=1S/C16H16N2O9S2/c19-15(20)9-17-28(23,24)13-5-1-11(2-6-13)27-12-3-7-14(8-4-12)29(25,26)18-10-16(21)22/h1-8,17-18H,9-10H2,(H,19,20)(H,21,22)
InChIKeyPKRYHUNFKZDNNP-UHFFFAOYSA-N
XLogP0.20
TPSA176.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 2473183
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2-[[4-(2-phenylethynyl)phenyl]sulfonylamino]acetic acid
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2-[[4-(2-phenylbutanoyloxy)phenyl]sulfonylamino]acetic acid
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2-[[4-(3-hydroxyprop-1-enyl)phenyl]sulfonylamino]acetic acid
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2-[(4-butanoylphenyl)sulfonylamino]acetic acid
CID 82164610
2-[4-[4-(carboxymethylsulfonyl)phenoxy]phenyl]sulfonylacetic acid
CID 656313
5-[[4-(4-carbamoylphenoxy)phenyl]sulfonylamino]pentanoic acid
CID 171726310
2-[[4-(1,2,4-trihydroxybutyl)phenyl]sulfonylamino]acetic acid
CID 171873303
2-[[4-(3-methylbutanoyl)phenyl]sulfonylamino]acetic acid
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2-[4-(carboxymethylsulfamoyl)phenyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid?
The IUPAC name of 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid (CID 169487948) is 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid.
What is the SMILES notation for 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid?
The canonical SMILES for 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid is O=C(O)CNS(=O)(=O)c1ccc(Oc2ccc(S(=O)(=O)NCC(=O)O)cc2)cc1.
What is the InChIKey of 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid?
The InChIKey is PKRYHUNFKZDNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O9S2/c19-15(20)9-17-28(23,24)13-5-1-11(2-6-13)27-12-3-7-14(8-4-12)29(25,26)18-10-16(21)22/h1-8,17-18H,9-10H2,(H,19,20)(H,21,22).
What are the key properties of 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid?
2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid has a molecular weight of 444.44 g/mol, XLogP of 0.20, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[4-(carboxymethylsulfamoyl)phenoxy]phenyl]sulfonylamino]acetic acid is sourced from PubChem (CID 169487948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).