1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide

C16H22F3NO6S2 — CID 58240393

IUPAC1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide
SMILESCC(C1(c2ccccc2)OCCO1)C(C)(C)N(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22F3NO6S2/c1-12(15(25-10-11-26-15)13-8-6-5-7-9-13)14(2,3)20(27(4,21)22)28(23,24)16(17,18)19/h5-9,12H,10-11H2,1-4H3
InChIKeyPKOASLMWVVPXNQ-UHFFFAOYSA-N
MW445.48 g/mol
LogP2.41
Rot. Bonds6

About 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide

1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide (PubChem CID 58240393) has the molecular formula C16H22F3NO6S2 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide.

Molecular Properties

Compound Name1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide
PubChem CID58240393
Molecular FormulaC16H22F3NO6S2
Molecular Weight445.48 g/mol
Exact Mass445.08
IUPAC Name1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide
SMILESCC(C1(c2ccccc2)OCCO1)C(C)(C)N(S(C)(=O)=O)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C16H22F3NO6S2/c1-12(15(25-10-11-26-15)13-8-6-5-7-9-13)14(2,3)20(27(4,21)22)28(23,24)16(17,18)19/h5-9,12H,10-11H2,1-4H3
InChIKeyPKOASLMWVVPXNQ-UHFFFAOYSA-N
XLogP2.41
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 52.41
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-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide?
The IUPAC name of 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide (CID 58240393) is 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide.
What is the SMILES notation for 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide?
The canonical SMILES for 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide is CC(C1(c2ccccc2)OCCO1)C(C)(C)N(S(C)(=O)=O)S(=O)(=O)C(F)(F)F.
What is the InChIKey of 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide?
The InChIKey is PKOASLMWVVPXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3NO6S2/c1-12(15(25-10-11-26-15)13-8-6-5-7-9-13)14(2,3)20(27(4,21)22)28(23,24)16(17,18)19/h5-9,12H,10-11H2,1-4H3.
What are the key properties of 1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide?
1,1,1-trifluoro-N-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide has a molecular weight of 445.48 g/mol, XLogP of 2.41, 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-[2-methyl-3-(2-phenyl-1,3-dioxolan-2-yl)butan-2-yl]-N-methylsulfonylmethanesulfonamide is sourced from PubChem (CID 58240393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).