N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide

C13H17F3N2O2S — CID 105357703

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)4-1-5-21(19,20)18-7-10-2-3-11-8-17-9-12(11)6-10/h2-3,6,17-18H,1,4-5,7-9H2
InChIKeyUVFONUYZBSYPBP-UHFFFAOYSA-N
MW322.35 g/mol
LogP2.05
Rot. Bonds6

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide (PubChem CID 105357703) has the molecular formula C13H17F3N2O2S and a molecular weight of 322.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide
PubChem CID105357703
Molecular FormulaC13H17F3N2O2S
Molecular Weight322.35 g/mol
Exact Mass322.10
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide
SMILESO=S(=O)(CCCC(F)(F)F)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C13H17F3N2O2S/c14-13(15,16)4-1-5-21(19,20)18-7-10-2-3-11-8-17-9-12(11)6-10/h2-3,6,17-18H,1,4-5,7-9H2
InChIKeyUVFONUYZBSYPBP-UHFFFAOYSA-N
XLogP2.05
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.35
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide (CID 105357703) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide is O=S(=O)(CCCC(F)(F)F)NCc1ccc2c(c1)CNC2.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide?
The InChIKey is UVFONUYZBSYPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N2O2S/c14-13(15,16)4-1-5-21(19,20)18-7-10-2-3-11-8-17-9-12(11)6-10/h2-3,6,17-18H,1,4-5,7-9H2.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide has a molecular weight of 322.35 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4,4,4-trifluorobutane-1-sulfonamide is sourced from PubChem (CID 105357703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).