N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide

C21H13Cl2F3N2O2S2 — CID 150624367

IUPACN-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cc2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H13Cl2F3N2O2S2/c22-16-9-13(28-32(29,30)14-4-2-1-3-5-14)10-17(23)15(16)11-20-27-18-8-12(21(24,25)26)6-7-19(18)31-20/h1-10,28H,11H2
InChIKeyIWOOTHMCATUOGX-UHFFFAOYSA-N
MW517.38 g/mol
LogP7.01
Rot. Bonds5

About N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide

N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 150624367) has the molecular formula C21H13Cl2F3N2O2S2 and a molecular weight of 517.38 g/mol. Its IUPAC name is N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
PubChem CID150624367
Molecular FormulaC21H13Cl2F3N2O2S2
Molecular Weight517.38 g/mol
Exact Mass515.97
IUPAC NameN-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1cc(Cl)c(Cc2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1)c1ccccc1
InChIInChI=1S/C21H13Cl2F3N2O2S2/c22-16-9-13(28-32(29,30)14-4-2-1-3-5-14)10-17(23)15(16)11-20-27-18-8-12(21(24,25)26)6-7-19(18)31-20/h1-10,28H,11H2
InChIKeyIWOOTHMCATUOGX-UHFFFAOYSA-N
XLogP7.01
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.38
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide (CID 150624367) is N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1cc(Cl)c(Cc2nc3cc(C(F)(F)F)ccc3s2)c(Cl)c1)c1ccccc1.
What is the InChIKey of N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is IWOOTHMCATUOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O2S2/c22-16-9-13(28-32(29,30)14-4-2-1-3-5-14)10-17(23)15(16)11-20-27-18-8-12(21(24,25)26)6-7-19(18)31-20/h1-10,28H,11H2.
What are the key properties of N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 517.38 g/mol, XLogP of 7.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 150624367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).