2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid

C13H15F2NO5S — CID 138000547

IUPAC2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid
SMILESO=C(O)CC1(NS(=O)(=O)c2cccc(C(F)F)c2)CCOC1
InChIInChI=1S/C13H15F2NO5S/c14-12(15)9-2-1-3-10(6-9)22(19,20)16-13(7-11(17)18)4-5-21-8-13/h1-3,6,12,16H,4-5,7-8H2,(H,17,18)
InChIKeyNPWUWXNVVADSBR-UHFFFAOYSA-N
MW335.33 g/mol
LogP1.54
Rot. Bonds6

About 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid

2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid (PubChem CID 138000547) has the molecular formula C13H15F2NO5S and a molecular weight of 335.33 g/mol. Its IUPAC name is 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid
PubChem CID138000547
Molecular FormulaC13H15F2NO5S
Molecular Weight335.33 g/mol
Exact Mass335.06
IUPAC Name2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid
SMILESO=C(O)CC1(NS(=O)(=O)c2cccc(C(F)F)c2)CCOC1
InChIInChI=1S/C13H15F2NO5S/c14-12(15)9-2-1-3-10(6-9)22(19,20)16-13(7-11(17)18)4-5-21-8-13/h1-3,6,12,16H,4-5,7-8H2,(H,17,18)
InChIKeyNPWUWXNVVADSBR-UHFFFAOYSA-N
XLogP1.54
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.33
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(3,5-difluorophenyl)sulfonylamino]oxan-4-yl]acetic acid
CID 166239334
2-[3-[(2-chloro-5-fluorophenyl)sulfonylamino]oxolan-3-yl]acetic acid
CID 146092673
2-[1-[[3-(2,2-difluorocyclopropyl)phenyl]sulfonylamino]cyclopropyl]acetic acid
CID 166283599
3-acetyl-N-[4-(hydroxymethyl)oxan-4-yl]benzenesulfonamide
CID 106298751
2-[1-[(3-chlorophenyl)sulfonylamino]cyclobutyl]acetic acid
CID 79845498
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
2-[1-[(3-chlorophenyl)sulfonylamino]cyclohexyl]acetic acid
CID 64701151
N-[4-(aminomethyl)oxan-4-yl]-3-methylbenzenesulfonamide
CID 106297755
2-[3-[(3-chloro-2-methylphenyl)sulfonylamino]oxan-3-yl]acetic acid
CID 138000553
3-(1-hydroxyethyl)-N-[1-(trifluoromethyl)cyclopropyl]benzenesulfonamide
CID 106217621
3-(hydroxymethyl)-N-(3-methyloxolan-3-yl)benzenesulfonamide
CID 113482368
N-(3-methyloxolan-3-yl)-3-propanoylbenzenesulfonamide
CID 115767116

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid?
The IUPAC name of 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid (CID 138000547) is 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid is O=C(O)CC1(NS(=O)(=O)c2cccc(C(F)F)c2)CCOC1.
What is the InChIKey of 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid?
The InChIKey is NPWUWXNVVADSBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO5S/c14-12(15)9-2-1-3-10(6-9)22(19,20)16-13(7-11(17)18)4-5-21-8-13/h1-3,6,12,16H,4-5,7-8H2,(H,17,18).
What are the key properties of 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid?
2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid has a molecular weight of 335.33 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-(difluoromethyl)phenyl]sulfonylamino]oxolan-3-yl]acetic acid is sourced from PubChem (CID 138000547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).