2-[(3-cyanophenyl)sulfonylamino]acetic acid

C9H8N2O4S — CID 3796207

IUPAC2-[(3-cyanophenyl)sulfonylamino]acetic acid
SMILESN#Cc1cccc(S(=O)(=O)NCC(=O)O)c1
InChIInChI=1S/C9H8N2O4S/c10-5-7-2-1-3-8(4-7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
InChIKeyIBTHZKXOXSLPET-UHFFFAOYSA-N
MW240.24 g/mol
LogP-0.08
Rot. Bonds4

About 2-[(3-cyanophenyl)sulfonylamino]acetic acid

2-[(3-cyanophenyl)sulfonylamino]acetic acid (PubChem CID 3796207) has the molecular formula C9H8N2O4S and a molecular weight of 240.24 g/mol. Its IUPAC name is 2-[(3-cyanophenyl)sulfonylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyanophenyl)sulfonylamino]acetic acid
PubChem CID3796207
Molecular FormulaC9H8N2O4S
Molecular Weight240.24 g/mol
Exact Mass240.02
IUPAC Name2-[(3-cyanophenyl)sulfonylamino]acetic acid
SMILESN#Cc1cccc(S(=O)(=O)NCC(=O)O)c1
InChIInChI=1S/C9H8N2O4S/c10-5-7-2-1-3-8(4-7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
InChIKeyIBTHZKXOXSLPET-UHFFFAOYSA-N
XLogP-0.08
TPSA107.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.24
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-cyano-N-(2-hydroxyethyl)benzenesulfonamide
CID 43502071
3-cyano-N-(2-cyclopropyl-2-oxoethyl)benzenesulfonamide
CID 75399111
3-cyano-N-(4-hydroxybutyl)benzenesulfonamide
CID 106842266
2-[(3-cyanophenyl)sulfonylamino]-N-(2-methylpropyl)acetamide
CID 115569559
N-benzyl-2-[(3-cyanophenyl)sulfonylamino]-N-methylacetamide
CID 112760071
4-[(3-cyanophenyl)sulfonylamino]-2-methylbutanoic acid
CID 80540461
3-cyano-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232055
3-cyano-N-[[1-(2-hydroxyethyl)cyclopropyl]methyl]benzenesulfonamide
CID 114749959
3-[(3-cyanophenyl)sulfonylamino]-4-methylpentanoic acid
CID 75496514
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
3-cyano-N-pentylbenzenesulfonamide
CID 3575653
3-cyano-N-[(3-hydroxycyclobutyl)methyl]benzenesulfonamide
CID 66007403

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyanophenyl)sulfonylamino]acetic acid?
The IUPAC name of 2-[(3-cyanophenyl)sulfonylamino]acetic acid (CID 3796207) is 2-[(3-cyanophenyl)sulfonylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyanophenyl)sulfonylamino]acetic acid?
The canonical SMILES for 2-[(3-cyanophenyl)sulfonylamino]acetic acid is N#Cc1cccc(S(=O)(=O)NCC(=O)O)c1.
What is the InChIKey of 2-[(3-cyanophenyl)sulfonylamino]acetic acid?
The InChIKey is IBTHZKXOXSLPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O4S/c10-5-7-2-1-3-8(4-7)16(14,15)11-6-9(12)13/h1-4,11H,6H2,(H,12,13).
What are the key properties of 2-[(3-cyanophenyl)sulfonylamino]acetic acid?
2-[(3-cyanophenyl)sulfonylamino]acetic acid has a molecular weight of 240.24 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyanophenyl)sulfonylamino]acetic acid is sourced from PubChem (CID 3796207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).