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

C12H14N2O5S — CID 61243869

IUPAC2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(CS(=O)(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c13-7-9-1-3-10(4-2-9)8-20(18,19)14-11(5-6-15)12(16)17/h1-4,11,14-15H,5-6,8H2,(H,16,17)
InChIKeyDLGSOBPXBDMJLI-UHFFFAOYSA-N
MW298.32 g/mol
LogP-0.19
Rot. Bonds7

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

2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid (PubChem CID 61243869) has the molecular formula C12H14N2O5S and a molecular weight of 298.32 g/mol. Its IUPAC name is 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
PubChem CID61243869
Molecular FormulaC12H14N2O5S
Molecular Weight298.32 g/mol
Exact Mass298.06
IUPAC Name2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
SMILESN#Cc1ccc(CS(=O)(=O)NC(CCO)C(=O)O)cc1
InChIInChI=1S/C12H14N2O5S/c13-7-9-1-3-10(4-2-9)8-20(18,19)14-11(5-6-15)12(16)17/h1-4,11,14-15H,5-6,8H2,(H,16,17)
InChIKeyDLGSOBPXBDMJLI-UHFFFAOYSA-N
XLogP-0.19
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-cyanophenyl)methylsulfonylamino]-3-hydroxypropanoic acid
CID 29266416
(2S)-2-(benzylsulfonylamino)-4-hydroxybutanoic acid
CID 104934956
2-[(2-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid
CID 61244813
2-[(4-cyanophenyl)methylsulfonylamino]-3,3-dimethylbutanoic acid
CID 43468038
(2R)-2-[(4-cyanobenzoyl)amino]-4-hydroxybutanoic acid
CID 114004976
(2S)-2-[(3-cyanophenyl)methylsulfonylamino]hexanoic acid
CID 104934659
(2R)-2-[(4-cyanophenyl)carbamoylamino]-4-hydroxybutanoic acid
CID 114005089
2-[(4-nitrophenyl)methylsulfonylamino]pentanoic acid
CID 43631147
(2S)-2-[(4-cyanophenyl)methylcarbamoylamino]-3-hydroxypropanoic acid
CID 55053951
(2R)-2-(benzenesulfonamido)-3-(4-cyanophenyl)propanoic acid
CID 1491108
2-[(4-cyanophenyl)methylsulfonylamino]oxyacetic acid
CID 60693504
N-(1-aminopropan-2-yl)-1-(4-cyanophenyl)methanesulfonamide
CID 63731343

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid?
The IUPAC name of 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid (CID 61243869) is 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid.
What is the SMILES notation for 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid?
The canonical SMILES for 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid is N#Cc1ccc(CS(=O)(=O)NC(CCO)C(=O)O)cc1.
What is the InChIKey of 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid?
The InChIKey is DLGSOBPXBDMJLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O5S/c13-7-9-1-3-10(4-2-9)8-20(18,19)14-11(5-6-15)12(16)17/h1-4,11,14-15H,5-6,8H2,(H,16,17).
What are the key properties of 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid?
2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid has a molecular weight of 298.32 g/mol, XLogP of -0.19, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyanophenyl)methylsulfonylamino]-4-hydroxybutanoic acid is sourced from PubChem (CID 61243869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).