4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

C21H12ClF6NO4S — CID 18930788

IUPAC4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C21H12ClF6NO4S/c22-19-15(20(23,24)25)5-11(6-16(19)21(26,27)28)14-8-18-17(32-9-33-18)7-13(14)10-1-3-12(4-2-10)34(29,30)31/h1-8H,9H2,(H2,29,30,31)
InChIKeyUPHHXVYDTMXIIP-UHFFFAOYSA-N
MW523.84 g/mol
LogP6.09
Rot. Bonds3

About 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide

4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 18930788) has the molecular formula C21H12ClF6NO4S and a molecular weight of 523.84 g/mol. Its IUPAC name is 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID18930788
Molecular FormulaC21H12ClF6NO4S
Molecular Weight523.84 g/mol
Exact Mass523.01
IUPAC Name4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)OCO3)cc1
InChIInChI=1S/C21H12ClF6NO4S/c22-19-15(20(23,24)25)5-11(6-16(19)21(26,27)28)14-8-18-17(32-9-33-18)7-13(14)10-1-3-12(4-2-10)34(29,30)31/h1-8H,9H2,(H2,29,30,31)
InChIKeyUPHHXVYDTMXIIP-UHFFFAOYSA-N
XLogP6.09
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.84
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 18930788) is 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2cc3c(cc2-c2cc(C(F)(F)F)c(Cl)c(C(F)(F)F)c2)OCO3)cc1.
What is the InChIKey of 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is UPHHXVYDTMXIIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF6NO4S/c22-19-15(20(23,24)25)5-11(6-16(19)21(26,27)28)14-8-18-17(32-9-33-18)7-13(14)10-1-3-12(4-2-10)34(29,30)31/h1-8H,9H2,(H2,29,30,31).
What are the key properties of 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 523.84 g/mol, XLogP of 6.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-chloro-3,5-bis(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 18930788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).