1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide

C13H16F3NO6S2 — CID 58240390

IUPAC1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO6S2/c1-24(18,19)17(25(20,21)13(14,15)16)8-7-12(22-9-10-23-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyPTONYLRWCXGSEL-UHFFFAOYSA-N
MW403.40 g/mol
LogP1.39
Rot. Bonds6

About 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide

1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide (PubChem CID 58240390) has the molecular formula C13H16F3NO6S2 and a molecular weight of 403.40 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide
PubChem CID58240390
Molecular FormulaC13H16F3NO6S2
Molecular Weight403.40 g/mol
Exact Mass403.04
IUPAC Name1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide
SMILESCS(=O)(=O)N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C13H16F3NO6S2/c1-24(18,19)17(25(20,21)13(14,15)16)8-7-12(22-9-10-23-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3
InChIKeyPTONYLRWCXGSEL-UHFFFAOYSA-N
XLogP1.39
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide (CID 58240390) is 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide is CS(=O)(=O)N(CCC1(c2ccccc2)OCCO1)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide?
The InChIKey is PTONYLRWCXGSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3NO6S2/c1-24(18,19)17(25(20,21)13(14,15)16)8-7-12(22-9-10-23-12)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3.
What are the key properties of 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide?
1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide has a molecular weight of 403.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-N-methylsulfonyl-N-[2-(2-phenyl-1,3-dioxolan-2-yl)ethyl]methanesulfonamide is sourced from PubChem (CID 58240390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).