2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide

C14H9Cl3N2O2S2 — CID 10409141

IUPAC2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
SMILESCc1nc2cc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)ccc2s1
InChIInChI=1S/C14H9Cl3N2O2S2/c1-7-18-12-6-9(2-3-13(12)22-7)19-23(20,21)14-10(16)4-8(15)5-11(14)17/h2-6,19H,1H3
InChIKeyHIKKUKVLOLUALD-UHFFFAOYSA-N
MW407.73 g/mol
LogP5.37
Rot. Bonds3

About 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide

2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide (PubChem CID 10409141) has the molecular formula C14H9Cl3N2O2S2 and a molecular weight of 407.73 g/mol. Its IUPAC name is 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
PubChem CID10409141
Molecular FormulaC14H9Cl3N2O2S2
Molecular Weight407.73 g/mol
Exact Mass405.92
IUPAC Name2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
SMILESCc1nc2cc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)ccc2s1
InChIInChI=1S/C14H9Cl3N2O2S2/c1-7-18-12-6-9(2-3-13(12)22-7)19-23(20,21)14-10(16)4-8(15)5-11(14)17/h2-6,19H,1H3
InChIKeyHIKKUKVLOLUALD-UHFFFAOYSA-N
XLogP5.37
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.73
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-methyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 6918870
2,4-dichloro-5-[(2-methyl-1,3-benzothiazol-5-yl)sulfamoyl]benzoic acid
CID 10432094
2,5-dimethyl-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide
CID 852255
N-(2-methyl-1,3-benzothiazol-5-yl)pyridine-3-sulfonamide
CID 25040146
N-(2-methyl-1,3-benzothiazol-5-yl)-4-(2-methylbutan-2-yl)benzenesulfonamide
CID 3865821
N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide
CID 59079299
2-amino-4,6-dichloro-N-(3,4-dimethylphenyl)benzenesulfonamide
CID 43255926
N-(2-methyl-1,3-benzothiazol-5-yl)-5-propan-2-ylcyclohepta-1,4,6-triene-1-sulfonamide
CID 142887468
5-chloro-2-methyl-1,3-benzothiazole;methane
CID 163804732
N-[5-[(2,4,6-trimethylphenyl)sulfonylamino]-1,3-benzothiazol-2-yl]acetamide
CID 20971882
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
5-(3,5-dichlorophenyl)-2-methyl-1,3-benzothiazole
CID 143753373

Frequently Asked Questions

What is the IUPAC name of 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide (CID 10409141) is 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide is Cc1nc2cc(NS(=O)(=O)c3c(Cl)cc(Cl)cc3Cl)ccc2s1.
What is the InChIKey of 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
The InChIKey is HIKKUKVLOLUALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl3N2O2S2/c1-7-18-12-6-9(2-3-13(12)22-7)19-23(20,21)14-10(16)4-8(15)5-11(14)17/h2-6,19H,1H3.
What are the key properties of 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide?
2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide has a molecular weight of 407.73 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-trichloro-N-(2-methyl-1,3-benzothiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 10409141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).