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

C12H17FN2O2S — CID 120723970

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide
SMILESO=S(=O)(CCCF)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H17FN2O2S/c13-4-1-5-18(16,17)15-7-10-2-3-11-8-14-9-12(11)6-10/h2-3,6,14-15H,1,4-5,7-9H2
InChIKeySMUJLEHMIVMFLU-UHFFFAOYSA-N
MW272.35 g/mol
LogP1.07
Rot. Bonds6

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

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide (PubChem CID 120723970) has the molecular formula C12H17FN2O2S and a molecular weight of 272.35 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide
PubChem CID120723970
Molecular FormulaC12H17FN2O2S
Molecular Weight272.35 g/mol
Exact Mass272.10
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide
SMILESO=S(=O)(CCCF)NCc1ccc2c(c1)CNC2
InChIInChI=1S/C12H17FN2O2S/c13-4-1-5-18(16,17)15-7-10-2-3-11-8-14-9-12(11)6-10/h2-3,6,14-15H,1,4-5,7-9H2
InChIKeySMUJLEHMIVMFLU-UHFFFAOYSA-N
XLogP1.07
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 51.07
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)-3-fluoropropane-1-sulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide (CID 120723970) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide is O=S(=O)(CCCF)NCc1ccc2c(c1)CNC2.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide?
The InChIKey is SMUJLEHMIVMFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN2O2S/c13-4-1-5-18(16,17)15-7-10-2-3-11-8-14-9-12(11)6-10/h2-3,6,14-15H,1,4-5,7-9H2.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-3-fluoropropane-1-sulfonamide has a molecular weight of 272.35 g/mol, XLogP of 1.07, 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)-3-fluoropropane-1-sulfonamide is sourced from PubChem (CID 120723970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).