2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid

C12H13N3O5S — CID 43387978

IUPAC2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(CS(=O)(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H13N3O5S/c13-5-9-1-3-10(4-2-9)8-21(19,20)15-6-11(16)14-7-12(17)18/h1-4,15H,6-8H2,(H,14,16)(H,17,18)
InChIKeyFJADPWTXLYSIFK-UHFFFAOYSA-N
MW311.32 g/mol
LogP-0.82
Rot. Bonds7

About 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid

2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid (PubChem CID 43387978) has the molecular formula C12H13N3O5S and a molecular weight of 311.32 g/mol. Its IUPAC name is 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
PubChem CID43387978
Molecular FormulaC12H13N3O5S
Molecular Weight311.32 g/mol
Exact Mass311.06
IUPAC Name2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid
SMILESN#Cc1ccc(CS(=O)(=O)NCC(=O)NCC(=O)O)cc1
InChIInChI=1S/C12H13N3O5S/c13-5-9-1-3-10(4-2-9)8-21(19,20)15-6-11(16)14-7-12(17)18/h1-4,15H,6-8H2,(H,14,16)(H,17,18)
InChIKeyFJADPWTXLYSIFK-UHFFFAOYSA-N
XLogP-0.82
TPSA136.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
CID 103988510
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
2-[(4-cyanophenyl)methylsulfonylamino]ethylurea
CID 83110980
2-(benzylsulfonylamino)-N-(2-phenylethyl)acetamide
CID 39192170
N-[(4-chlorophenyl)methyl]-2-[(4-chlorophenyl)methylsulfonylamino]acetamide
CID 110285326
2-[(4-cyanophenyl)sulfamoylamino]acetic acid
CID 14363956
(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
1-[[(4-cyanophenyl)methylsulfonylamino]methyl]cyclobutane-1-carboxylic acid
CID 115445386
1-(4-cyanophenyl)-N-(3-methylbut-2-enyl)methanesulfonamide
CID 106189115
3-[2-(4-cyanophenyl)ethylamino]-3-oxopropanoic acid
CID 19926322
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61243869
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid (CID 43387978) is 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid is N#Cc1ccc(CS(=O)(=O)NCC(=O)NCC(=O)O)cc1.
What is the InChIKey of 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid?
The InChIKey is FJADPWTXLYSIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O5S/c13-5-9-1-3-10(4-2-9)8-21(19,20)15-6-11(16)14-7-12(17)18/h1-4,15H,6-8H2,(H,14,16)(H,17,18).
What are the key properties of 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid?
2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid has a molecular weight of 311.32 g/mol, XLogP of -0.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-cyanophenyl)methylsulfonylamino]acetyl]amino]acetic acid is sourced from PubChem (CID 43387978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).