3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid

C18H14N4O5S — CID 57201200

IUPAC3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
SMILESN#Cc1ccc(-c2nc(-c3cccc(S(=O)(=O)NCCC(=O)O)c3)no2)cc1
InChIInChI=1S/C18H14N4O5S/c19-11-12-4-6-13(7-5-12)18-21-17(22-27-18)14-2-1-3-15(10-14)28(25,26)20-9-8-16(23)24/h1-7,10,20H,8-9H2,(H,23,24)
InChIKeyGIHZPDDNKQQFCH-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.03
Rot. Bonds7

About 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid

3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid (PubChem CID 57201200) has the molecular formula C18H14N4O5S and a molecular weight of 398.40 g/mol. Its IUPAC name is 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
PubChem CID57201200
Molecular FormulaC18H14N4O5S
Molecular Weight398.40 g/mol
Exact Mass398.07
IUPAC Name3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid
SMILESN#Cc1ccc(-c2nc(-c3cccc(S(=O)(=O)NCCC(=O)O)c3)no2)cc1
InChIInChI=1S/C18H14N4O5S/c19-11-12-4-6-13(7-5-12)18-21-17(22-27-18)14-2-1-3-15(10-14)28(25,26)20-9-8-16(23)24/h1-7,10,20H,8-9H2,(H,23,24)
InChIKeyGIHZPDDNKQQFCH-UHFFFAOYSA-N
XLogP2.03
TPSA146.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid with MolForge

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Related Compounds

4-cyano-N-[3-[5-(4-fluorophenyl)-1,2,4-oxadiazol-3-yl]phenyl]benzamide
CID 35521844
2-[[3-(5-pyridin-4-yl-1,2,4-oxadiazol-3-yl)phenyl]sulfonylamino]propanoic acid
CID 67702705
N-[3-(azepan-1-yl)propyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50839253
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonamide
CID 50837756
3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 50839105
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]benzenesulfonamide
CID 50838999
3-[(3-cyano-4-fluorophenyl)sulfonylamino]propanoic acid
CID 63288390
6-[(4-cyanophenyl)sulfonylamino]hexanoic acid
CID 28530885
2-[(3-cyanophenyl)sulfonylamino]acetic acid
CID 3796207
4-[3-[3-[(2-methylphenyl)methoxy]phenyl]-1,2,4-oxadiazol-5-yl]benzonitrile
CID 46044016
3-[(3-methoxycarbonylphenyl)sulfonylamino]propanoic acid
CID 43093020
N-[4-[[3-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonylamino]phenyl]acetamide
CID 50839201

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid (CID 57201200) is 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid is N#Cc1ccc(-c2nc(-c3cccc(S(=O)(=O)NCCC(=O)O)c3)no2)cc1.
What is the InChIKey of 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
The InChIKey is GIHZPDDNKQQFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O5S/c19-11-12-4-6-13(7-5-12)18-21-17(22-27-18)14-2-1-3-15(10-14)28(25,26)20-9-8-16(23)24/h1-7,10,20H,8-9H2,(H,23,24).
What are the key properties of 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid?
3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid has a molecular weight of 398.40 g/mol, XLogP of 2.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[5-(4-cyanophenyl)-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 57201200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).