2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid

C13H17NO5S — CID 63246519

IUPAC2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H17NO5S/c15-13(16)8-10-3-5-11(6-4-10)14-20(17,18)9-12-2-1-7-19-12/h3-6,12,14H,1-2,7-9H2,(H,15,16)
InChIKeyXNRIXWFODWXRHD-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.23
Rot. Bonds6

About 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid

2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid (PubChem CID 63246519) has the molecular formula C13H17NO5S and a molecular weight of 299.35 g/mol. Its IUPAC name is 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
PubChem CID63246519
Molecular FormulaC13H17NO5S
Molecular Weight299.35 g/mol
Exact Mass299.08
IUPAC Name2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NS(=O)(=O)CC2CCCO2)cc1
InChIInChI=1S/C13H17NO5S/c15-13(16)8-10-3-5-11(6-4-10)14-20(17,18)9-12-2-1-7-19-12/h3-6,12,14H,1-2,7-9H2,(H,15,16)
InChIKeyXNRIXWFODWXRHD-UHFFFAOYSA-N
XLogP1.23
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(oxolan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43440399
4-(oxolan-2-ylmethylsulfonylamino)benzenesulfonamide
CID 63247383
2-[4-(oxan-2-ylmethylsulfonyl)phenyl]acetic acid
CID 43592044
N-(4-amino-3-methylphenyl)-1-(oxolan-2-yl)methanesulfonamide
CID 63246840
2-[4-[2-(oxolan-2-yl)ethylsulfamoyl]phenyl]acetic acid
CID 61039961
2-bromo-5-(oxan-2-ylmethylsulfonylamino)benzoic acid
CID 136516784
N-[3-(chloromethyl)phenyl]-1-(oxolan-2-yl)methanesulfonamide
CID 65033474
2-(oxolan-2-ylmethylsulfonylamino)acetic acid
CID 63246701
2-bromo-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 154766964
4-chloro-3-(oxolan-2-ylmethylsulfonylamino)benzoic acid
CID 63246612
2-[4-(propylsulfonylamino)phenyl]acetic acid
CID 16786405
4-(ethylsulfonylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 2995704

Frequently Asked Questions

What is the IUPAC name of 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid (CID 63246519) is 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NS(=O)(=O)CC2CCCO2)cc1.
What is the InChIKey of 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid?
The InChIKey is XNRIXWFODWXRHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S/c15-13(16)8-10-3-5-11(6-4-10)14-20(17,18)9-12-2-1-7-19-12/h3-6,12,14H,1-2,7-9H2,(H,15,16).
What are the key properties of 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid?
2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid has a molecular weight of 299.35 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(oxolan-2-ylmethylsulfonylamino)phenyl]acetic acid is sourced from PubChem (CID 63246519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).