N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide

C16H17FN2O3S — CID 120724273

IUPACN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)ccc1F
InChIInChI=1S/C16H17FN2O3S/c1-22-16-7-14(4-5-15(16)17)23(20,21)19-8-11-2-3-12-9-18-10-13(12)6-11/h2-7,18-19H,8-10H2,1H3
InChIKeyWVMAVTJFUWYTKL-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.92
Rot. Bonds5

About N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide

N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide (PubChem CID 120724273) has the molecular formula C16H17FN2O3S and a molecular weight of 336.39 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide
PubChem CID120724273
Molecular FormulaC16H17FN2O3S
Molecular Weight336.39 g/mol
Exact Mass336.09
IUPAC NameN-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)ccc1F
InChIInChI=1S/C16H17FN2O3S/c1-22-16-7-14(4-5-15(16)17)23(20,21)19-8-11-2-3-12-9-18-10-13(12)6-11/h2-7,18-19H,8-10H2,1H3
InChIKeyWVMAVTJFUWYTKL-UHFFFAOYSA-N
XLogP1.92
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide?
The IUPAC name of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide (CID 120724273) is N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide.
What is the SMILES notation for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide?
The canonical SMILES for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)ccc1F.
What is the InChIKey of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide?
The InChIKey is WVMAVTJFUWYTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O3S/c1-22-16-7-14(4-5-15(16)17)23(20,21)19-8-11-2-3-12-9-18-10-13(12)6-11/h2-7,18-19H,8-10H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide?
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide has a molecular weight of 336.39 g/mol, XLogP of 1.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-3-methoxybenzenesulfonamide is sourced from PubChem (CID 120724273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).