2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid

C10H10N2O5S — CID 60693504

IUPAC2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
SMILESN#Cc1ccc(CS(=O)(=O)NOCC(=O)O)cc1
InChIInChI=1S/C10H10N2O5S/c11-5-8-1-3-9(4-2-8)7-18(15,16)12-17-6-10(13)14/h1-4,12H,6-7H2,(H,13,14)
InChIKeyLXHHEPKHHVYUOL-UHFFFAOYSA-N
MW270.27 g/mol
LogP-0.01
Rot. Bonds6

About 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid

2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid (PubChem CID 60693504) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
PubChem CID60693504
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
SMILESN#Cc1ccc(CS(=O)(=O)NOCC(=O)O)cc1
InChIInChI=1S/C10H10N2O5S/c11-5-8-1-3-9(4-2-8)7-18(15,16)12-17-6-10(13)14/h1-4,12H,6-7H2,(H,13,14)
InChIKeyLXHHEPKHHVYUOL-UHFFFAOYSA-N
XLogP-0.01
TPSA116.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-cyanophenyl)-N-(2-methoxyethoxy)methanesulfonamide
CID 82715836
2-[(4-nitrophenyl)methylsulfonylamino]oxyacetic acid
CID 63915357
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
CID 43387978
2-[(4-cyanophenyl)methylsulfonyl]-N-(2,2,2-trifluoroethoxy)acetamide
CID 166224595
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
2-[(4-cyanophenyl)methylsulfonylamino]ethylurea
CID 83110980
1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445386
1-[(4-cyanophenyl)methylsulfonylamino]cyclohexane-1-carboxylic acid
CID 153387625
methyl 3-[(4-cyanophenyl)methylsulfonyl]propanoate
CID 64692445
6-[(4-cyanophenyl)methylsulfonyl]hexanoic acid
CID 117097982

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid (CID 60693504) is 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid is N#Cc1ccc(CS(=O)(=O)NOCC(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid?
The InChIKey is LXHHEPKHHVYUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c11-5-8-1-3-9(4-2-8)7-18(15,16)12-17-6-10(13)14/h1-4,12H,6-7H2,(H,13,14).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid?
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid has a molecular weight of 270.27 g/mol, XLogP of -0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid is sourced from PubChem (CID 60693504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).