N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide

C21H17FN2O3S2 — CID 17445300

IUPACN-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1ccc(OCc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3S2/c1-24(29(25,26)18-12-6-15(22)7-13-18)16-8-10-17(11-9-16)27-14-21-23-19-4-2-3-5-20(19)28-21/h2-13H,14H2,1H3
InChIKeyMYXZYJFGZLVAJY-UHFFFAOYSA-N
MW428.51 g/mol
LogP4.84
Rot. Bonds6

About N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide

N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide (PubChem CID 17445300) has the molecular formula C21H17FN2O3S2 and a molecular weight of 428.51 g/mol. Its IUPAC name is N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide
PubChem CID17445300
Molecular FormulaC21H17FN2O3S2
Molecular Weight428.51 g/mol
Exact Mass428.07
IUPAC NameN-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide
SMILESCN(c1ccc(OCc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17FN2O3S2/c1-24(29(25,26)18-12-6-15(22)7-13-18)16-8-10-17(11-9-16)27-14-21-23-19-4-2-3-5-20(19)28-21/h2-13H,14H2,1H3
InChIKeyMYXZYJFGZLVAJY-UHFFFAOYSA-N
XLogP4.84
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
N-(1,3-benzothiazol-2-ylmethyl)-1-[2-[(4-fluorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylmethanamine
CID 17411684
2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]-N-(6-methyl-1,3-benzothiazol-2-yl)acetamide
CID 2335887
2-[[4-(2-methylpropoxy)phenoxy]methyl]-1,3-benzothiazole
CID 72705954
phenacyl 2-[4-[(4-fluorophenyl)sulfonyl-methylamino]phenoxy]acetate
CID 2357304
N-(1,3-benzothiazol-2-ylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]-N-methylbutanamide
CID 31734194
1-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]ethanamine
CID 104630917
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl] N-methylcarbamate
CID 22442661
(E)-N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 54592043
[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]hydrazine
CID 139801727
2-[[4-(6-methyl-2-pyridinyl)phenoxy]methyl]-1,3-benzothiazole
CID 139801734
1,3-benzothiazol-2-ylmethyl 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8943567

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide (CID 17445300) is N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide is CN(c1ccc(OCc2nc3ccccc3s2)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide?
The InChIKey is MYXZYJFGZLVAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN2O3S2/c1-24(29(25,26)18-12-6-15(22)7-13-18)16-8-10-17(11-9-16)27-14-21-23-19-4-2-3-5-20(19)28-21/h2-13H,14H2,1H3.
What are the key properties of N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide?
N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide has a molecular weight of 428.51 g/mol, XLogP of 4.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-benzothiazol-2-ylmethoxy)phenyl]-4-fluoro-N-methylbenzenesulfonamide is sourced from PubChem (CID 17445300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).