2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid

C21H18N2O6S — CID 45486044

IUPAC2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid
SMILESNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18N2O6S/c22-21(26)15-9-10-19(29-16-6-4-5-14(11-16)12-20(24)25)18(13-15)23-30(27,28)17-7-2-1-3-8-17/h1-11,13,23H,12H2,(H2,22,26)(H,24,25)
InChIKeyMYRIXKLAPMTTFW-UHFFFAOYSA-N
MW426.45 g/mol
LogP3.01
Rot. Bonds8

About 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid

2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid (PubChem CID 45486044) has the molecular formula C21H18N2O6S and a molecular weight of 426.45 g/mol. Its IUPAC name is 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid
PubChem CID45486044
Molecular FormulaC21H18N2O6S
Molecular Weight426.45 g/mol
Exact Mass426.09
IUPAC Name2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid
SMILESNC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C21H18N2O6S/c22-21(26)15-9-10-19(29-16-6-4-5-14(11-16)12-20(24)25)18(13-15)23-30(27,28)17-7-2-1-3-8-17/h1-11,13,23H,12H2,(H2,22,26)(H,24,25)
InChIKeyMYRIXKLAPMTTFW-UHFFFAOYSA-N
XLogP3.01
TPSA135.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.45
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid (CID 45486044) is 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid is NC(=O)c1ccc(Oc2cccc(CC(=O)O)c2)c(NS(=O)(=O)c2ccccc2)c1.
What is the InChIKey of 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid?
The InChIKey is MYRIXKLAPMTTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O6S/c22-21(26)15-9-10-19(29-16-6-4-5-14(11-16)12-20(24)25)18(13-15)23-30(27,28)17-7-2-1-3-8-17/h1-11,13,23H,12H2,(H2,22,26)(H,24,25).
What are the key properties of 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid?
2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid has a molecular weight of 426.45 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(benzenesulfonamido)-4-carbamoylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 45486044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).