3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid

C11H19F2NO5S — CID 122071630

IUPAC3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNS(=O)(=O)CC1CCCCC1(F)F)C(=O)O
InChIInChI=1S/C11H19F2NO5S/c1-10(17,9(15)16)7-14-20(18,19)6-8-4-2-3-5-11(8,12)13/h8,14,17H,2-7H2,1H3,(H,15,16)
InChIKeyHGBJMZBQIXXLDZ-UHFFFAOYSA-N
MW315.34 g/mol
LogP0.57
Rot. Bonds6

About 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid

3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid (PubChem CID 122071630) has the molecular formula C11H19F2NO5S and a molecular weight of 315.34 g/mol. Its IUPAC name is 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
PubChem CID122071630
Molecular FormulaC11H19F2NO5S
Molecular Weight315.34 g/mol
Exact Mass315.10
IUPAC Name3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CNS(=O)(=O)CC1CCCCC1(F)F)C(=O)O
InChIInChI=1S/C11H19F2NO5S/c1-10(17,9(15)16)7-14-20(18,19)6-8-4-2-3-5-11(8,12)13/h8,14,17H,2-7H2,1H3,(H,15,16)
InChIKeyHGBJMZBQIXXLDZ-UHFFFAOYSA-N
XLogP0.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.34
LogP ≤ 50.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,2-difluorocyclopentyl)methylsulfonylamino]-3-methylbutanoic acid
CID 122067771
2-hydroxy-3-[(1-methoxycarbonylcyclohexyl)methylsulfonylamino]-2-methylpropanoic acid
CID 122071596
1-(2,2-difluorocyclohexyl)-N-(3,6-dihydro-2H-pyran-5-ylmethyl)methanesulfonamide
CID 128579733
3-[(2,2-difluorocyclopentyl)methylsulfonyl-methylamino]-2,2-dimethylpropanoic acid
CID 167819983
3-(cyclopentanecarbonylamino)-2-hydroxy-2-methylpropanoic acid
CID 66173795
3-(2-ethylbutylsulfonylamino)-2-hydroxy-2-methylpropanoic acid
CID 122071429
3-[(1,1-dioxothiolan-3-yl)sulfonylamino]-2-hydroxy-2-methylpropanoic acid
CID 66173824
2-hydroxy-2-methyl-3-(methylsulfamoylamino)propanoic acid
CID 114806493
2-hydroxy-2-methyl-3-[(4-methylpiperidin-1-yl)sulfonylamino]propanoic acid
CID 66174633
4-(cyclohexylmethylsulfonylamino)-2,2-dimethylbutanoic acid
CID 114285500
1-[(2,2-difluorocyclohexyl)methylsulfonyl]-3-methylsulfonylazetidine
CID 136546461
N-(1-cyclohexyl-2-oxopiperidin-3-yl)-1-(2,2-difluorocyclohexyl)methanesulfonamide
CID 128576960

Frequently Asked Questions

What is the IUPAC name of 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid (CID 122071630) is 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid is CC(O)(CNS(=O)(=O)CC1CCCCC1(F)F)C(=O)O.
What is the InChIKey of 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
The InChIKey is HGBJMZBQIXXLDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO5S/c1-10(17,9(15)16)7-14-20(18,19)6-8-4-2-3-5-11(8,12)13/h8,14,17H,2-7H2,1H3,(H,15,16).
What are the key properties of 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid?
3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid has a molecular weight of 315.34 g/mol, XLogP of 0.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,2-difluorocyclohexyl)methylsulfonylamino]-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 122071630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).