N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide

C14H8F3N3O5S2 — CID 17154321

IUPACN-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C14H8F3N3O5S2/c15-14(16,17)25-9-2-4-10(5-3-9)27(23,24)19-13-18-11-6-1-8(20(21)22)7-12(11)26-13/h1-7H,(H,18,19)
InChIKeyZZOJTKFQPOYURM-UHFFFAOYSA-N
MW419.36 g/mol
LogP3.90
Rot. Bonds5

About N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide

N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide (PubChem CID 17154321) has the molecular formula C14H8F3N3O5S2 and a molecular weight of 419.36 g/mol. Its IUPAC name is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
PubChem CID17154321
Molecular FormulaC14H8F3N3O5S2
Molecular Weight419.36 g/mol
Exact Mass418.99
IUPAC NameN-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)sc2c1
InChIInChI=1S/C14H8F3N3O5S2/c15-14(16,17)25-9-2-4-10(5-3-9)27(23,24)19-13-18-11-6-1-8(20(21)22)7-12(11)26-13/h1-7H,(H,18,19)
InChIKeyZZOJTKFQPOYURM-UHFFFAOYSA-N
XLogP3.90
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.36
LogP ≤ 53.90
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'}

Analyze N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
5-bromo-N-[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]thiophene-2-sulfonamide
CID 53470438
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
4-fluoro-N-(6-fluoro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 3745144
4-[(4-chlorophenyl)sulfonylamino]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 18575791
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]urea
CID 121230751
N-propan-2-yl-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
CID 118215837

Frequently Asked Questions

What is the IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide (CID 17154321) is N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide is O=[N+]([O-])c1ccc2nc(NS(=O)(=O)c3ccc(OC(F)(F)F)cc3)sc2c1.
What is the InChIKey of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is ZZOJTKFQPOYURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O5S2/c15-14(16,17)25-9-2-4-10(5-3-9)27(23,24)19-13-18-11-6-1-8(20(21)22)7-12(11)26-13/h1-7H,(H,18,19).
What are the key properties of N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide?
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 419.36 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 17154321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).