N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide

C14H12FN3O3S2 — CID 90518643

IUPACN-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide
SMILESO=S(=O)(CCOc1ccc(F)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C14H12FN3O3S2/c15-10-4-6-11(7-5-10)21-8-9-23(19,20)18-13-3-1-2-12-14(13)17-22-16-12/h1-7,18H,8-9H2
InChIKeyBCBPCKXRDGMKJC-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.65
Rot. Bonds6

About N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide

N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide (PubChem CID 90518643) has the molecular formula C14H12FN3O3S2 and a molecular weight of 353.40 g/mol. Its IUPAC name is N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide.

Molecular Properties

Compound NameN-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide
PubChem CID90518643
Molecular FormulaC14H12FN3O3S2
Molecular Weight353.40 g/mol
Exact Mass353.03
IUPAC NameN-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide
SMILESO=S(=O)(CCOc1ccc(F)cc1)Nc1cccc2nsnc12
InChIInChI=1S/C14H12FN3O3S2/c15-10-4-6-11(7-5-10)21-8-9-23(19,20)18-13-3-1-2-12-14(13)17-22-16-12/h1-7,18H,8-9H2
InChIKeyBCBPCKXRDGMKJC-UHFFFAOYSA-N
XLogP2.65
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide?
The IUPAC name of N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide (CID 90518643) is N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide.
What is the SMILES notation for N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide?
The canonical SMILES for N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide is O=S(=O)(CCOc1ccc(F)cc1)Nc1cccc2nsnc12.
What is the InChIKey of N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide?
The InChIKey is BCBPCKXRDGMKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3S2/c15-10-4-6-11(7-5-10)21-8-9-23(19,20)18-13-3-1-2-12-14(13)17-22-16-12/h1-7,18H,8-9H2.
What are the key properties of N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide?
N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide has a molecular weight of 353.40 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzothiadiazol-4-yl)-2-(4-fluorophenoxy)ethanesulfonamide is sourced from PubChem (CID 90518643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).