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

C16H16ClFN2O2S — CID 120723899

IUPAC2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O2S/c1-10-4-16(14(17)6-15(10)18)23(21,22)20-7-11-2-3-12-8-19-9-13(12)5-11/h2-6,19-20H,7-9H2,1H3
InChIKeyAWMPAYPUJAACGQ-UHFFFAOYSA-N
MW354.83 g/mol
LogP2.87
Rot. Bonds4

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

2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide (PubChem CID 120723899) has the molecular formula C16H16ClFN2O2S and a molecular weight of 354.83 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide
PubChem CID120723899
Molecular FormulaC16H16ClFN2O2S
Molecular Weight354.83 g/mol
Exact Mass354.06
IUPAC Name2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(Cl)cc1F
InChIInChI=1S/C16H16ClFN2O2S/c1-10-4-16(14(17)6-15(10)18)23(21,22)20-7-11-2-3-12-8-19-9-13(12)5-11/h2-6,19-20H,7-9H2,1H3
InChIKeyAWMPAYPUJAACGQ-UHFFFAOYSA-N
XLogP2.87
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.83
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide (CID 120723899) is 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCc2ccc3c(c2)CNC3)c(Cl)cc1F.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
The InChIKey is AWMPAYPUJAACGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClFN2O2S/c1-10-4-16(14(17)6-15(10)18)23(21,22)20-7-11-2-3-12-8-19-9-13(12)5-11/h2-6,19-20H,7-9H2,1H3.
What are the key properties of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide?
2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide has a molecular weight of 354.83 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 120723899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).