2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid

C11H13F2NO4S — CID 61262117

IUPAC2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-11(2,9(15)16)14-7-3-5-8(6-4-7)19(17,18)10(12)13/h3-6,10,14H,1-2H3,(H,15,16)
InChIKeyRNZNMKDSLJRUHI-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.96
Rot. Bonds5

About 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid

2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid (PubChem CID 61262117) has the molecular formula C11H13F2NO4S and a molecular weight of 293.29 g/mol. Its IUPAC name is 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
PubChem CID61262117
Molecular FormulaC11H13F2NO4S
Molecular Weight293.29 g/mol
Exact Mass293.05
IUPAC Name2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O
InChIInChI=1S/C11H13F2NO4S/c1-11(2,9(15)16)14-7-3-5-8(6-4-7)19(17,18)10(12)13/h3-6,10,14H,1-2H3,(H,15,16)
InChIKeyRNZNMKDSLJRUHI-UHFFFAOYSA-N
XLogP1.96
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(difluoromethylsulfonyl)anilino]-3-oxopropanoic acid
CID 62230790
(2R)-2-[4-(difluoromethylsulfonyl)anilino]-N-methylpropanamide
CID 133429366
2-amino-N-[4-(difluoromethylsulfonyl)phenyl]-3,3-dimethylbutanamide
CID 76887895
4-(difluoromethylsulfonyl)-N-(3,3-dimethylbutyl)aniline
CID 60966150
4-(difluoromethylsulfonyl)-N-propan-2-ylaniline
CID 43455286
4-(difluoromethylsulfonyl)-N-(2,2,2-trifluoroethyl)aniline
CID 43383566
4-(difluoromethylsulfonyl)-N-(2-methylbutyl)aniline
CID 43683861
4-(difluoromethylsulfonyl)-N-prop-2-ynylaniline
CID 62140889
1-[4-(difluoromethylsulfonyl)anilino]-2,4-dimethylpentan-2-ol
CID 66178235
N-[4-[[4-(difluoromethylsulfonyl)phenyl]sulfamoyl]phenyl]acetamide
CID 2454469
4-acetamido-N-[4-(difluoromethylsulfonyl)phenyl]benzamide
CID 26898710
N-[4-(difluoromethylsulfonyl)phenyl]-2-methoxypropanamide
CID 47301190

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid?
The IUPAC name of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid (CID 61262117) is 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid is CC(C)(Nc1ccc(S(=O)(=O)C(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid?
The InChIKey is RNZNMKDSLJRUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO4S/c1-11(2,9(15)16)14-7-3-5-8(6-4-7)19(17,18)10(12)13/h3-6,10,14H,1-2H3,(H,15,16).
What are the key properties of 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid?
2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid has a molecular weight of 293.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethylsulfonyl)anilino]-2-methylpropanoic acid is sourced from PubChem (CID 61262117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).