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

C21H11Cl4F3N2O2S2 — CID 22148897

IUPAC2,4-dichloro-N-[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)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H11Cl4F3N2O2S2/c22-11-2-4-19(16(25)6-11)34(31,32)30-12-7-14(23)13(15(24)8-12)9-20-29-17-5-10(21(26,27)28)1-3-18(17)33-20/h1-8,30H,9H2
InChIKeyZFEPAYOWFSYQEU-UHFFFAOYSA-N
MW586.27 g/mol
LogP8.32
Rot. Bonds5

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

2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide (PubChem CID 22148897) has the molecular formula C21H11Cl4F3N2O2S2 and a molecular weight of 586.27 g/mol. Its IUPAC name is 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
PubChem CID22148897
Molecular FormulaC21H11Cl4F3N2O2S2
Molecular Weight586.27 g/mol
Exact Mass583.90
IUPAC Name2,4-dichloro-N-[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)c1ccc(Cl)cc1Cl
InChIInChI=1S/C21H11Cl4F3N2O2S2/c22-11-2-4-19(16(25)6-11)34(31,32)30-12-7-14(23)13(15(24)8-12)9-20-29-17-5-10(21(26,27)28)1-3-18(17)33-20/h1-8,30H,9H2
InChIKeyZFEPAYOWFSYQEU-UHFFFAOYSA-N
XLogP8.32
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.27
LogP ≤ 58.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide (CID 22148897) is 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2,4-dichloro-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)c1ccc(Cl)cc1Cl.
What is the InChIKey of 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
The InChIKey is ZFEPAYOWFSYQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11Cl4F3N2O2S2/c22-11-2-4-19(16(25)6-11)34(31,32)30-12-7-14(23)13(15(24)8-12)9-20-29-17-5-10(21(26,27)28)1-3-18(17)33-20/h1-8,30H,9H2.
What are the key properties of 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide?
2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide has a molecular weight of 586.27 g/mol, XLogP of 8.32, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 22148897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).