2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide

C21H13Cl3F3N3O2S2 — CID 10188069

IUPAC2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc2nc(Nc3c(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3Cl)sc2c1
InChIInChI=1S/C21H13Cl3F3N3O2S2/c1-10-2-4-16-17(6-10)33-20(28-16)29-19-14(23)8-12(9-15(19)24)30-34(31,32)18-5-3-11(7-13(18)22)21(25,26)27/h2-9,30H,1H3,(H,28,29)
InChIKeyXIYVZTKCGAKNQW-UHFFFAOYSA-N
MW566.84 g/mol
LogP8.13
Rot. Bonds5

About 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide

2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 10188069) has the molecular formula C21H13Cl3F3N3O2S2 and a molecular weight of 566.84 g/mol. Its IUPAC name is 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID10188069
Molecular FormulaC21H13Cl3F3N3O2S2
Molecular Weight566.84 g/mol
Exact Mass564.95
IUPAC Name2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCc1ccc2nc(Nc3c(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3Cl)sc2c1
InChIInChI=1S/C21H13Cl3F3N3O2S2/c1-10-2-4-16-17(6-10)33-20(28-16)29-19-14(23)8-12(9-15(19)24)30-34(31,32)18-5-3-11(7-13(18)22)21(25,26)27/h2-9,30H,1H3,(H,28,29)
InChIKeyXIYVZTKCGAKNQW-UHFFFAOYSA-N
XLogP8.13
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.84
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide (CID 10188069) is 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is Cc1ccc2nc(Nc3c(Cl)cc(NS(=O)(=O)c4ccc(C(F)(F)F)cc4Cl)cc3Cl)sc2c1.
What is the InChIKey of 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is XIYVZTKCGAKNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl3F3N3O2S2/c1-10-2-4-16-17(6-10)33-20(28-16)29-19-14(23)8-12(9-15(19)24)30-34(31,32)18-5-3-11(7-13(18)22)21(25,26)27/h2-9,30H,1H3,(H,28,29).
What are the key properties of 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide?
2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 566.84 g/mol, XLogP of 8.13, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 10188069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).