N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide

C19H11BrF2N2O3S2 — CID 167803711

IUPACN-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2cc(F)c(Br)cc2s1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C19H11BrF2N2O3S2/c20-15-9-18-17(10-16(15)22)23-19(28-18)24-29(25,26)14-7-5-13(6-8-14)27-12-3-1-11(21)2-4-12/h1-10H,(H,23,24)
InChIKeyLUTDIHBIPQFIRW-UHFFFAOYSA-N
MW497.34 g/mol
LogP5.93
Rot. Bonds5

About N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide

N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide (PubChem CID 167803711) has the molecular formula C19H11BrF2N2O3S2 and a molecular weight of 497.34 g/mol. Its IUPAC name is N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide
PubChem CID167803711
Molecular FormulaC19H11BrF2N2O3S2
Molecular Weight497.34 g/mol
Exact Mass495.94
IUPAC NameN-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide
SMILESO=S(=O)(Nc1nc2cc(F)c(Br)cc2s1)c1ccc(Oc2ccc(F)cc2)cc1
InChIInChI=1S/C19H11BrF2N2O3S2/c20-15-9-18-17(10-16(15)22)23-19(28-18)24-29(25,26)14-7-5-13(6-8-14)27-12-3-1-11(21)2-4-12/h1-10H,(H,23,24)
InChIKeyLUTDIHBIPQFIRW-UHFFFAOYSA-N
XLogP5.93
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.34
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
4-chloro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 16934058
N-[4-[(5,6-difluoro-1,3-benzothiazol-2-yl)sulfamoyl]phenyl]acetamide
CID 25041063
N-(6-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 16934052
N-(5-bromo-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 129127454
4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 121004629
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
N-(6-fluoro-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzenesulfonamide
CID 3764092
1-[2-(benzenesulfonamido)-1,3-benzothiazol-5-yl]-3-(4-fluorophenyl)urea
CID 46394211
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-(6-amino-1,3-benzothiazol-2-yl)-4-chlorobenzenesulfonamide
CID 28528726

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide?
The IUPAC name of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide (CID 167803711) is N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide?
The canonical SMILES for N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide is O=S(=O)(Nc1nc2cc(F)c(Br)cc2s1)c1ccc(Oc2ccc(F)cc2)cc1.
What is the InChIKey of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide?
The InChIKey is LUTDIHBIPQFIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11BrF2N2O3S2/c20-15-9-18-17(10-16(15)22)23-19(28-18)24-29(25,26)14-7-5-13(6-8-14)27-12-3-1-11(21)2-4-12/h1-10H,(H,23,24).
What are the key properties of N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide?
N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide has a molecular weight of 497.34 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-5-fluoro-1,3-benzothiazol-2-yl)-4-(4-fluorophenoxy)benzenesulfonamide is sourced from PubChem (CID 167803711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).