2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide

C17H18N2O4S3 — CID 35764710

IUPAC2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C
InChIInChI=1S/C17H18N2O4S3/c1-10-7-12(3)16(8-11(10)2)26(22,23)19-17-18-14-6-5-13(25(4,20)21)9-15(14)24-17/h5-9H,1-4H3,(H,18,19)
InChIKeyXBNXJZAYJIBCIM-UHFFFAOYSA-N
MW410.54 g/mol
LogP3.43
Rot. Bonds4

About 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide

2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 35764710) has the molecular formula C17H18N2O4S3 and a molecular weight of 410.54 g/mol. Its IUPAC name is 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID35764710
Molecular FormulaC17H18N2O4S3
Molecular Weight410.54 g/mol
Exact Mass410.04
IUPAC Name2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C
InChIInChI=1S/C17H18N2O4S3/c1-10-7-12(3)16(8-11(10)2)26(22,23)19-17-18-14-6-5-13(25(4,20)21)9-15(14)24-17/h5-9H,1-4H3,(H,18,19)
InChIKeyXBNXJZAYJIBCIM-UHFFFAOYSA-N
XLogP3.43
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-cyclopentyl-3-methyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)pyrazole-4-sulfonamide
CID 42282816
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)propane-1-sulfonamide
CID 110757005
2-(3,4-dimethylphenyl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 2666726
N-(1,3-benzothiazol-2-yl)-4-chloro-2,5-dimethylbenzenesulfonamide
CID 19683407
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,3,5,6-tetramethylbenzenesulfonamide
CID 3847622
2,5-dimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)thiophene-3-carboxamide
CID 18196513
N-[(3-methylphenyl)methyl]-6-methylsulfonyl-1,3-benzothiazol-2-amine
CID 110827391
4-methyl-3-[(6-methyl-1,3-benzothiazol-2-yl)sulfamoyl]benzoic acid
CID 71362240
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-4-(5-phenyl-1,3-oxazol-2-yl)benzenesulfonamide
CID 19258689
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
CID 60661212
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 108787890

Frequently Asked Questions

What is the IUPAC name of 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 35764710) is 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide is Cc1cc(C)c(S(=O)(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1C.
What is the InChIKey of 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is XBNXJZAYJIBCIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S3/c1-10-7-12(3)16(8-11(10)2)26(22,23)19-17-18-14-6-5-13(25(4,20)21)9-15(14)24-17/h5-9H,1-4H3,(H,18,19).
What are the key properties of 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide?
2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 410.54 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,5-trimethyl-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 35764710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).