N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide

C15H12F2N2O4S3 — CID 50839999

IUPACN-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
SMILESCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1
InChIInChI=1S/C15H12F2N2O4S3/c1-2-25(20,21)15-18-12-5-4-10(8-13(12)24-15)19-26(22,23)14-6-3-9(16)7-11(14)17/h3-8,19H,2H2,1H3
InChIKeyOAEIJKOOZHKJGP-UHFFFAOYSA-N
MW418.47 g/mol
LogP3.17
Rot. Bonds5

About N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide

N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide (PubChem CID 50839999) has the molecular formula C15H12F2N2O4S3 and a molecular weight of 418.47 g/mol. Its IUPAC name is N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
PubChem CID50839999
Molecular FormulaC15H12F2N2O4S3
Molecular Weight418.47 g/mol
Exact Mass417.99
IUPAC NameN-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide
SMILESCCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1
InChIInChI=1S/C15H12F2N2O4S3/c1-2-25(20,21)15-18-12-5-4-10(8-13(12)24-15)19-26(22,23)14-6-3-9(16)7-11(14)17/h3-8,19H,2H2,1H3
InChIKeyOAEIJKOOZHKJGP-UHFFFAOYSA-N
XLogP3.17
TPSA93.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-Benzothiazolesulfonamide
CID 67944
3-(2-Benzothiazolylthio)-1-Propanesulfonic Acid
CID 162569
2-(Allylsulfonyl)benzothiazole
CID 701066
2-(Methylsulfonyl)benzothiazole
CID 242777
4-(1,3-Benzothiazol-2-Ylsulfanyl)-2,3,5,6-Tetrakis(Fluoranyl)benzenesulfonamide
CID 71584454
Aminozolamide
CID 93505
6-Nitro-2-benzothiazolesulfonamide
CID 13393427
2-(Ethanesulfonyl)-1,3-benzothiazole
CID 17428
2-(Methylsulfanyl)-1,3-benzothiazol-6-amine
CID 274151
6-Pentafluorobenzenesulfonylamino-benzothiazole-2-sulfonic acid amide
CID 10647590
6-(Nonafluorobutane-1-sulfonylamino)-benzothiazole-2-sulfonic acid amide
CID 10649387
6-Trifluoromethanesulfonylamino-benzothiazole-2-sulfonic acid amide
CID 10666283

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide (CID 50839999) is N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide is CCS(=O)(=O)c1nc2ccc(NS(=O)(=O)c3ccc(F)cc3F)cc2s1.
What is the InChIKey of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide?
The InChIKey is OAEIJKOOZHKJGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2O4S3/c1-2-25(20,21)15-18-12-5-4-10(8-13(12)24-15)19-26(22,23)14-6-3-9(16)7-11(14)17/h3-8,19H,2H2,1H3.
What are the key properties of N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide?
N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide has a molecular weight of 418.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylsulfonyl-1,3-benzothiazol-6-yl)-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 50839999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).