2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid

C12H15F2NO4S — CID 60830041

IUPAC2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
SMILESCC(C)N(CC(=O)O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H15F2NO4S/c1-8(2)15(7-11(16)17)9-5-3-4-6-10(9)20(18,19)12(13)14/h3-6,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyRXPGVNRVYDVCNC-UHFFFAOYSA-N
MW307.32 g/mol
LogP1.98
Rot. Bonds6

About 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid

2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid (PubChem CID 60830041) has the molecular formula C12H15F2NO4S and a molecular weight of 307.32 g/mol. Its IUPAC name is 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid.

Molecular Properties

Compound Name2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
PubChem CID60830041
Molecular FormulaC12H15F2NO4S
Molecular Weight307.32 g/mol
Exact Mass307.07
IUPAC Name2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid
SMILESCC(C)N(CC(=O)O)c1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C12H15F2NO4S/c1-8(2)15(7-11(16)17)9-5-3-4-6-10(9)20(18,19)12(13)14/h3-6,8,12H,7H2,1-2H3,(H,16,17)
InChIKeyRXPGVNRVYDVCNC-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(dimethylsulfamoyl)-N-propan-2-ylanilino]acetic acid
CID 60829714
2-[2-(difluoromethylsulfonyl)-N-prop-2-ynylanilino]acetic acid
CID 79273859
2-[N-butan-2-yl-2-(dimethylsulfamoyl)anilino]acetic acid
CID 60839864
2-[2-(difluoromethylsulfonyl)-N-methylanilino]-N,N-dimethylacetamide
CID 133282320
N-(2-chloropropyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63392463
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
N-(2-chloroethyl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 63388745
2-[2-(dimethylsulfamoyl)-N-methylanilino]acetic acid
CID 43454434
N'-(2-aminoethyl)-N'-[2-(difluoromethylsulfonyl)phenyl]ethane-1,2-diamine
CID 62922768
methyl 2-[2-(methylsulfamoyl)-N-propan-2-ylanilino]acetate
CID 62004595
N-(1-bromo-2-methylpropan-2-yl)-2-(difluoromethylsulfonyl)-N-methylaniline
CID 113476479
2-(N-methyl-2-methylsulfonylanilino)acetic acid
CID 43453480

Frequently Asked Questions

What is the IUPAC name of 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid?
The IUPAC name of 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid (CID 60830041) is 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid.
What is the SMILES notation for 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid?
The canonical SMILES for 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid is CC(C)N(CC(=O)O)c1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid?
The InChIKey is RXPGVNRVYDVCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F2NO4S/c1-8(2)15(7-11(16)17)9-5-3-4-6-10(9)20(18,19)12(13)14/h3-6,8,12H,7H2,1-2H3,(H,16,17).
What are the key properties of 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid?
2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid has a molecular weight of 307.32 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(difluoromethylsulfonyl)-N-propan-2-ylanilino]acetic acid is sourced from PubChem (CID 60830041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).