N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide

C15H13FN2O2S2 — CID 16934102

IUPACN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide
SMILESCc1ccc(C)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C15H13FN2O2S2/c1-9-3-4-10(2)14-13(9)17-15(21-14)18-22(19,20)12-7-5-11(16)6-8-12/h3-8H,1-2H3,(H,17,18)
InChIKeyHBAYRQVPMICYJH-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.85
Rot. Bonds3

About N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide

N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide (PubChem CID 16934102) has the molecular formula C15H13FN2O2S2 and a molecular weight of 336.41 g/mol. Its IUPAC name is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide
PubChem CID16934102
Molecular FormulaC15H13FN2O2S2
Molecular Weight336.41 g/mol
Exact Mass336.04
IUPAC NameN-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide
SMILESCc1ccc(C)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc12
InChIInChI=1S/C15H13FN2O2S2/c1-9-3-4-10(2)14-13(9)17-15(21-14)18-22(19,20)12-7-5-11(16)6-8-12/h3-8H,1-2H3,(H,17,18)
InChIKeyHBAYRQVPMICYJH-UHFFFAOYSA-N
XLogP3.85
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-4-(trifluoromethyl)benzenesulfonamide
CID 56592927
N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)-4-fluorobenzenesulfonamide
CID 61068278
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-sulfonamide
CID 16934138
4-fluoro-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 787282
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
2-[(4-fluorophenyl)sulfonylamino]-4-methyl-N-(3-methylbutyl)-1,3-thiazole-5-carboxamide
CID 16944507
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide
CID 16934005
N-(4-bromophenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944549
N-(4-fluorophenyl)-2-[(4-methoxyphenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16802460
N-(5,6-dimethyl-1,2,4-triazin-3-yl)-4-fluorobenzenesulfonamide
CID 104826733
N-(4-bromo-3-methylphenyl)-2-[(4-fluorophenyl)sulfonylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16944585
N-[(4-fluorophenyl)methyl]-4-methyl-2-[(4-methylphenyl)sulfonylamino]-1,3-thiazole-5-carboxamide
CID 16944816

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide?
The IUPAC name of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide (CID 16934102) is N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide.
What is the SMILES notation for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide?
The canonical SMILES for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide is Cc1ccc(C)c2sc(NS(=O)(=O)c3ccc(F)cc3)nc12.
What is the InChIKey of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide?
The InChIKey is HBAYRQVPMICYJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O2S2/c1-9-3-4-10(2)14-13(9)17-15(21-14)18-22(19,20)12-7-5-11(16)6-8-12/h3-8H,1-2H3,(H,17,18).
What are the key properties of N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide?
N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide has a molecular weight of 336.41 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dimethyl-1,3-benzothiazol-2-yl)-4-fluorobenzenesulfonamide is sourced from PubChem (CID 16934102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).