N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide

C14H9ClF3NO4S — CID 68722727

IUPACN-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C14H9ClF3NO4S/c15-8-1-3-10(14(16,17)18)13(5-8)24(20,21)19-9-2-4-11-12(6-9)23-7-22-11/h1-6,19H,7H2
InChIKeyLPLHMHSOFGDZCF-UHFFFAOYSA-N
MW379.74 g/mol
LogP3.89
Rot. Bonds3

About N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide

N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 68722727) has the molecular formula C14H9ClF3NO4S and a molecular weight of 379.74 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide
PubChem CID68722727
Molecular FormulaC14H9ClF3NO4S
Molecular Weight379.74 g/mol
Exact Mass378.99
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc2c(c1)OCO2)c1cc(Cl)ccc1C(F)(F)F
InChIInChI=1S/C14H9ClF3NO4S/c15-8-1-3-10(14(16,17)18)13(5-8)24(20,21)19-9-2-4-11-12(6-9)23-7-22-11/h1-6,19H,7H2
InChIKeyLPLHMHSOFGDZCF-UHFFFAOYSA-N
XLogP3.89
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.74
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide (CID 68722727) is N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc2c(c1)OCO2)c1cc(Cl)ccc1C(F)(F)F.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is LPLHMHSOFGDZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClF3NO4S/c15-8-1-3-10(14(16,17)18)13(5-8)24(20,21)19-9-2-4-11-12(6-9)23-7-22-11/h1-6,19H,7H2.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 379.74 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-chloro-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68722727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).