2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid

C10H8F2N2O4S — CID 155590882

IUPAC2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1cc(F)c(F)c(C#N)c1
InChIInChI=1S/C10H8F2N2O4S/c1-14(5-9(15)16)19(17,18)7-2-6(4-13)10(12)8(11)3-7/h2-3H,5H2,1H3,(H,15,16)
InChIKeyXIPVLCUTOWMFGK-UHFFFAOYSA-N
MW290.25 g/mol
LogP0.54
Rot. Bonds4

About 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid

2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid (PubChem CID 155590882) has the molecular formula C10H8F2N2O4S and a molecular weight of 290.25 g/mol. Its IUPAC name is 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid
PubChem CID155590882
Molecular FormulaC10H8F2N2O4S
Molecular Weight290.25 g/mol
Exact Mass290.02
IUPAC Name2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid
SMILESCN(CC(=O)O)S(=O)(=O)c1cc(F)c(F)c(C#N)c1
InChIInChI=1S/C10H8F2N2O4S/c1-14(5-9(15)16)19(17,18)7-2-6(4-13)10(12)8(11)3-7/h2-3H,5H2,1H3,(H,15,16)
InChIKeyXIPVLCUTOWMFGK-UHFFFAOYSA-N
XLogP0.54
TPSA98.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]acetic acid
CID 82843672
2-[(2,6-difluorophenyl)sulfonyl-methylamino]acetic acid
CID 43237883
2-[(3-cyano-4-fluorophenyl)sulfonyl-methylamino]butanoic acid
CID 63288354
3-cyano-4,5-difluorobenzoic acid
CID 105440371
methyl 2-[[3-cyano-4-(dimethylamino)phenyl]sulfonyl-methylamino]acetate
CID 59847681
2-[(3-cyano-4-fluorophenyl)sulfonyl-propan-2-ylamino]acetamide
CID 63239746
2-[(3-amino-5-fluoro-4-methylphenyl)sulfonyl-methylamino]-N-methylacetamide
CID 116791482
3-[2-cyanoethyl(methyl)sulfamoyl]-4,5-difluorobenzoic acid
CID 105111550
2-[methyl-(4-phenylphenyl)sulfonylamino]acetic acid
CID 90148129
benzyl 4-[[2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;benzyl 4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoate;4-[[2-[[3-cyano-5-fluoro-4-(propan-2-ylamino)phenyl]sulfonyl-methylamino]acetyl]-[(4-cyclohexylphenyl)methyl]amino]benzoic acid
CID 167538877
3-[(3-bromo-4-cyanophenyl)sulfonyl-methylamino]propanoic acid
CID 120606495
3,4-difluoro-5-[methyl-[2-(methylamino)-2-oxoethyl]sulfamoyl]benzoic acid
CID 105112021

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid?
The IUPAC name of 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid (CID 155590882) is 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid.
What is the SMILES notation for 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid?
The canonical SMILES for 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid is CN(CC(=O)O)S(=O)(=O)c1cc(F)c(F)c(C#N)c1.
What is the InChIKey of 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid?
The InChIKey is XIPVLCUTOWMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2N2O4S/c1-14(5-9(15)16)19(17,18)7-2-6(4-13)10(12)8(11)3-7/h2-3H,5H2,1H3,(H,15,16).
What are the key properties of 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid?
2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid has a molecular weight of 290.25 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-4,5-difluorophenyl)sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 155590882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).