N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

C13H16F3NO4S — CID 3317695

IUPACN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H16F3NO4S/c1-12(2)20-8-10(21-12)7-17-22(18,19)11-5-3-9(4-6-11)13(14,15)16/h3-6,10,17H,7-8H2,1-2H3
InChIKeyXMUAVWQIYAATNP-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.14
Rot. Bonds4

About N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide

N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 3317695) has the molecular formula C13H16F3NO4S and a molecular weight of 339.34 g/mol. Its IUPAC name is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID3317695
Molecular FormulaC13H16F3NO4S
Molecular Weight339.34 g/mol
Exact Mass339.08
IUPAC NameN-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC1(C)OCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)O1
InChIInChI=1S/C13H16F3NO4S/c1-12(2)20-8-10(21-12)7-17-22(18,19)11-5-3-9(4-6-11)13(14,15)16/h3-6,10,17H,7-8H2,1-2H3
InChIKeyXMUAVWQIYAATNP-UHFFFAOYSA-N
XLogP2.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide (CID 3317695) is N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is CC1(C)OCC(CNS(=O)(=O)c2ccc(C(F)(F)F)cc2)O1.
What is the InChIKey of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XMUAVWQIYAATNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO4S/c1-12(2)20-8-10(21-12)7-17-22(18,19)11-5-3-9(4-6-11)13(14,15)16/h3-6,10,17H,7-8H2,1-2H3.
What are the key properties of N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 339.34 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 3317695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).