3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol

C11H16F2N2O3S — CID 64538973

IUPAC3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol
SMILESCC(O)C(N)CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H16F2N2O3S/c1-7(16)8(14)6-15-9-4-2-3-5-10(9)19(17,18)11(12)13/h2-5,7-8,11,15-16H,6,14H2,1H3
InChIKeyHNEKVXIXUHYOBH-UHFFFAOYSA-N
MW294.32 g/mol
LogP0.80
Rot. Bonds6

About 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol

3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol (PubChem CID 64538973) has the molecular formula C11H16F2N2O3S and a molecular weight of 294.32 g/mol. Its IUPAC name is 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol.

Molecular Properties

Compound Name3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol
PubChem CID64538973
Molecular FormulaC11H16F2N2O3S
Molecular Weight294.32 g/mol
Exact Mass294.08
IUPAC Name3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol
SMILESCC(O)C(N)CNc1ccccc1S(=O)(=O)C(F)F
InChIInChI=1S/C11H16F2N2O3S/c1-7(16)8(14)6-15-9-4-2-3-5-10(9)19(17,18)11(12)13/h2-5,7-8,11,15-16H,6,14H2,1H3
InChIKeyHNEKVXIXUHYOBH-UHFFFAOYSA-N
XLogP0.80
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol?
The IUPAC name of 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol (CID 64538973) is 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol.
What is the SMILES notation for 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol?
The canonical SMILES for 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol is CC(O)C(N)CNc1ccccc1S(=O)(=O)C(F)F.
What is the InChIKey of 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol?
The InChIKey is HNEKVXIXUHYOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N2O3S/c1-7(16)8(14)6-15-9-4-2-3-5-10(9)19(17,18)11(12)13/h2-5,7-8,11,15-16H,6,14H2,1H3.
What are the key properties of 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol?
3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol has a molecular weight of 294.32 g/mol, XLogP of 0.80, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-(difluoromethylsulfonyl)anilino]butan-2-ol is sourced from PubChem (CID 64538973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).