2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid

C10H11F2NO4S — CID 60950496

IUPAC2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid
SMILESCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H11F2NO4S/c1-13(18(16,17)6-10(14)15)5-7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyGVNMWTJJYOHQKZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP0.81
Rot. Bonds5

About 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid

2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid (PubChem CID 60950496) has the molecular formula C10H11F2NO4S and a molecular weight of 279.26 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid
PubChem CID60950496
Molecular FormulaC10H11F2NO4S
Molecular Weight279.26 g/mol
Exact Mass279.04
IUPAC Name2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid
SMILESCN(Cc1ccc(F)c(F)c1)S(=O)(=O)CC(=O)O
InChIInChI=1S/C10H11F2NO4S/c1-13(18(16,17)6-10(14)15)5-7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,1H3,(H,14,15)
InChIKeyGVNMWTJJYOHQKZ-UHFFFAOYSA-N
XLogP0.81
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Benzyl-methanesulfonyl-amino)-propionic acid
CID 646687
N-benzyl-N-[(4-fluorophenyl)sulfonyl]glycine
CID 757559
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CID 300151
N-(4-fluorobenzyl)-N-methylmethanesulfonamide
CID 60681387
N-(4-fluorobenzyl)-N-(methoxycarbonyl)cyanomethanesulfonamide
CID 129709001
(N-benzylaminosulfonyl)acetic acid
CID 28773962
N-(4-fluorobenzyl)-N-(methylsulfonyl)glycine
CID 308231
N-[(2,6-difluorophenyl)methyl]-N-ethylmethanesulfonamide
CID 72025275
2-[Benzyl-(2,3,4,5,6-pentafluorophenyl)sulfonylamino]acetic acid
CID 10500881
2-[Benzyl[(heptadecafluorooctyl)sulfonyl]amino]acetic acid
CID 10532242
2-[Methyl-[(2,4,5-trifluorophenyl)methylsulfonyl]amino]acetic acid
CID 19837718
2-[(3-Fluorophenyl)methylsulfonyl-methylamino]acetic acid
CID 19837741

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid (CID 60950496) is 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid is CN(Cc1ccc(F)c(F)c1)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid?
The InChIKey is GVNMWTJJYOHQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F2NO4S/c1-13(18(16,17)6-10(14)15)5-7-2-3-8(11)9(12)4-7/h2-4H,5-6H2,1H3,(H,14,15).
What are the key properties of 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid?
2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid has a molecular weight of 279.26 g/mol, XLogP of 0.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl-methylsulfamoyl]acetic acid is sourced from PubChem (CID 60950496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).