2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide

C16H14ClF3N2O2S — CID 120724217

IUPAC2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)CNC2)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H14ClF3N2O2S/c17-14-6-13(16(18,19)20)3-4-15(14)25(23,24)22-7-10-1-2-11-8-21-9-12(11)5-10/h1-6,21-22H,7-9H2
InChIKeyAUKXQJCQQAYEIM-UHFFFAOYSA-N
MW390.81 g/mol
LogP3.44
Rot. Bonds4

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

2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 120724217) has the molecular formula C16H14ClF3N2O2S and a molecular weight of 390.81 g/mol. Its IUPAC name is 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
PubChem CID120724217
Molecular FormulaC16H14ClF3N2O2S
Molecular Weight390.81 g/mol
Exact Mass390.04
IUPAC Name2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(NCc1ccc2c(c1)CNC2)c1ccc(C(F)(F)F)cc1Cl
InChIInChI=1S/C16H14ClF3N2O2S/c17-14-6-13(16(18,19)20)3-4-15(14)25(23,24)22-7-10-1-2-11-8-21-9-12(11)5-10/h1-6,21-22H,7-9H2
InChIKeyAUKXQJCQQAYEIM-UHFFFAOYSA-N
XLogP3.44
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.81
LogP ≤ 53.44
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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide (CID 120724217) is 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(NCc1ccc2c(c1)CNC2)c1ccc(C(F)(F)F)cc1Cl.
What is the InChIKey of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is AUKXQJCQQAYEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClF3N2O2S/c17-14-6-13(16(18,19)20)3-4-15(14)25(23,24)22-7-10-1-2-11-8-21-9-12(11)5-10/h1-6,21-22H,7-9H2.
What are the key properties of 2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 390.81 g/mol, XLogP of 3.44, 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 120724217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).