[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium

C20H11Cl3F3N2O2S3+ — CID 143108321

IUPAC[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium
SMILESO=S(=O)(Nc1ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1[ClH+]
InChIInChI=1S/C20H11Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,23,28H/q+1
InChIKeyWPTUTKNVRXRGQK-UHFFFAOYSA-N
MW570.87 g/mol
LogP7.27
Rot. Bonds5

About [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium

[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium (PubChem CID 143108321) has the molecular formula C20H11Cl3F3N2O2S3+ and a molecular weight of 570.87 g/mol. Its IUPAC name is [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium.

Molecular Properties

Compound Name[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium
PubChem CID143108321
Molecular FormulaC20H11Cl3F3N2O2S3+
Molecular Weight570.87 g/mol
Exact Mass568.90
IUPAC Name[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium
SMILESO=S(=O)(Nc1ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1[ClH+]
InChIInChI=1S/C20H11Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,23,28H/q+1
InChIKeyWPTUTKNVRXRGQK-UHFFFAOYSA-N
XLogP7.27
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.87
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[3,5-dichloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10121544
N-[3-acetyl-5-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]-2-chloro-4-(trifluoromethyl)benzenesulfonamide
CID 22148793
2,4-dichloro-N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 22148897
2-chloro-N-[3-chloro-5-[(5-cyano-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18511626
N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide
CID 10184649
N-[3,5-dichloro-4-[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]methyl]phenyl]benzenesulfonamide
CID 150624367
2-chloro-N-[3,5-dichloro-4-[(6-methyl-1,3-benzothiazol-2-yl)amino]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 10188069
2-chloro-N-[3-chloro-5-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 18511523
4-chloro-N-(3-chloro-4-fluorophenyl)-2-fluorobenzenesulfonamide
CID 4849983
N-(2-ethylsulfanyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
CID 50839994
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]acetamide
CID 2452228
N-[3-chloro-4-(6-chloro-1,3-benzothiazol-2-yl)phenyl]-5-fluoro-2-methylbenzenesulfonamide
CID 46392575

Frequently Asked Questions

What is the IUPAC name of [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium?
The IUPAC name of [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium (CID 143108321) is [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium.
What is the SMILES notation for [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium?
The canonical SMILES for [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium is O=S(=O)(Nc1ccc(Sc2nc3cc(Cl)ccc3s2)c(Cl)c1)c1ccc(C(F)(F)F)cc1[ClH+].
What is the InChIKey of [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium?
The InChIKey is WPTUTKNVRXRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl3F3N2O2S3/c21-11-2-4-17-15(8-11)27-19(32-17)31-16-5-3-12(9-13(16)22)28-33(29,30)18-6-1-10(7-14(18)23)20(24,25)26/h1-9,23,28H/q+1.
What are the key properties of [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium?
[2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium has a molecular weight of 570.87 g/mol, XLogP of 7.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-chloro-4-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]phenyl]sulfamoyl]-5-(trifluoromethyl)phenyl]chloranium is sourced from PubChem (CID 143108321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).