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

C20H12Cl2F3NO4S — CID 23217173

IUPACN-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1cc(Cl)c(C(F)(F)F)c(Cl)c1)OCO2)c1ccccc1
InChIInChI=1S/C20H12Cl2F3NO4S/c21-14-6-11(7-15(22)19(14)20(23,24)25)13-8-17-18(30-10-29-17)9-16(13)26-31(27,28)12-4-2-1-3-5-12/h1-9,26H,10H2
InChIKeyFEMCUTZNCQHJQT-UHFFFAOYSA-N
MW490.29 g/mol
LogP6.21
Rot. Bonds4

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

N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (PubChem CID 23217173) has the molecular formula C20H12Cl2F3NO4S and a molecular weight of 490.29 g/mol. Its IUPAC name is N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
PubChem CID23217173
Molecular FormulaC20H12Cl2F3NO4S
Molecular Weight490.29 g/mol
Exact Mass488.98
IUPAC NameN-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc2c(cc1-c1cc(Cl)c(C(F)(F)F)c(Cl)c1)OCO2)c1ccccc1
InChIInChI=1S/C20H12Cl2F3NO4S/c21-14-6-11(7-15(22)19(14)20(23,24)25)13-8-17-18(30-10-29-17)9-16(13)26-31(27,28)12-4-2-1-3-5-12/h1-9,26H,10H2
InChIKeyFEMCUTZNCQHJQT-UHFFFAOYSA-N
XLogP6.21
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.29
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The IUPAC name of N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide (CID 23217173) is N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide.
What is the SMILES notation for N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The canonical SMILES for N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is O=S(=O)(Nc1cc2c(cc1-c1cc(Cl)c(C(F)(F)F)c(Cl)c1)OCO2)c1ccccc1.
What is the InChIKey of N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
The InChIKey is FEMCUTZNCQHJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F3NO4S/c21-14-6-11(7-15(22)19(14)20(23,24)25)13-8-17-18(30-10-29-17)9-16(13)26-31(27,28)12-4-2-1-3-5-12/h1-9,26H,10H2.
What are the key properties of N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide?
N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide has a molecular weight of 490.29 g/mol, XLogP of 6.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3,5-dichloro-4-(trifluoromethyl)phenyl]-1,3-benzodioxol-5-yl]benzenesulfonamide is sourced from PubChem (CID 23217173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).