N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide

C19H12FN3O5S2 — CID 89047357

IUPACN-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2S(=O)(=O)Nc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C19H12FN3O5S2/c20-13-11-12(23(24)25)9-10-15(13)28-16-6-2-4-8-18(16)30(26,27)22-19-21-14-5-1-3-7-17(14)29-19/h1-11H,(H,21,22)
InChIKeyZSLPXGBJWZNZTO-UHFFFAOYSA-N
MW445.45 g/mol
LogP4.94
Rot. Bonds6

About N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide

N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide (PubChem CID 89047357) has the molecular formula C19H12FN3O5S2 and a molecular weight of 445.45 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide
PubChem CID89047357
Molecular FormulaC19H12FN3O5S2
Molecular Weight445.45 g/mol
Exact Mass445.02
IUPAC NameN-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc(Oc2ccccc2S(=O)(=O)Nc2nc3ccccc3s2)c(F)c1
InChIInChI=1S/C19H12FN3O5S2/c20-13-11-12(23(24)25)9-10-15(13)28-16-6-2-4-8-18(16)30(26,27)22-19-21-14-5-1-3-7-17(14)29-19/h1-11H,(H,21,22)
InChIKeyZSLPXGBJWZNZTO-UHFFFAOYSA-N
XLogP4.94
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
2-amino-N-(1,3-benzothiazol-2-yl)-5-fluorobenzenesulfonamide
CID 60986077
5-(2-fluoro-4-nitrophenoxy)-2,3-dimethylquinoxaline
CID 141314832
2-(2-fluoro-4-nitrophenoxy)phenol
CID 60869522
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
2-fluoro-1-[4-fluoro-2-(trifluoromethylsulfonyl)phenoxy]-4-nitrobenzene
CID 133283309
N-[(E)-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]methylideneamino]-1,3-benzothiazol-2-amine
CID 5334769
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
N-(1,3-benzothiazol-2-yl)-5-bromo-2-methylbenzenesulfonamide
CID 60661212
N-(1,3-benzothiazol-2-yl)-5-chlorothiophene-2-sulfonamide
CID 893880

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide (CID 89047357) is N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide is O=[N+]([O-])c1ccc(Oc2ccccc2S(=O)(=O)Nc2nc3ccccc3s2)c(F)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide?
The InChIKey is ZSLPXGBJWZNZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12FN3O5S2/c20-13-11-12(23(24)25)9-10-15(13)28-16-6-2-4-8-18(16)30(26,27)22-19-21-14-5-1-3-7-17(14)29-19/h1-11H,(H,21,22).
What are the key properties of N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide?
N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide has a molecular weight of 445.45 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide is sourced from PubChem (CID 89047357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).