N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide

C13H9N3O4S2 — CID 19203758

IUPACN-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C13H9N3O4S2/c17-16(18)9-4-3-5-10(8-9)22(19,20)15-13-14-11-6-1-2-7-12(11)21-13/h1-8H,(H,14,15)
InChIKeyMTPGLNYZZLXEFD-UHFFFAOYSA-N
MW335.37 g/mol
LogP3.01
Rot. Bonds4

About N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide

N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide (PubChem CID 19203758) has the molecular formula C13H9N3O4S2 and a molecular weight of 335.37 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
PubChem CID19203758
Molecular FormulaC13H9N3O4S2
Molecular Weight335.37 g/mol
Exact Mass335.00
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C13H9N3O4S2/c17-16(18)9-4-3-5-10(8-9)22(19,20)15-13-14-11-6-1-2-7-12(11)21-13/h1-8H,(H,14,15)
InChIKeyMTPGLNYZZLXEFD-UHFFFAOYSA-N
XLogP3.01
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.37
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
N-[3-(1,3-benzothiazol-2-ylsulfanyl)-4-hydroxynaphthalen-1-yl]-3-nitrobenzenesulfonamide
CID 4148341
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-[4-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide
CID 89047357
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 5179184
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 3980617
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
3-nitro-N-(5-propyl-1,3,4-thiadiazol-2-yl)benzenesulfonamide
CID 19203801
N-[3-(4-anilinoanilino)quinoxalin-2-yl]-3-nitrobenzenesulfonamide
CID 3535144
N-(1,3-benzothiazol-2-yl)-1,4,4-trimethyl-2-oxo-3H-quinoline-6-sulfonamide
CID 91938372

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide (CID 19203758) is N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide?
The InChIKey is MTPGLNYZZLXEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O4S2/c17-16(18)9-4-3-5-10(8-9)22(19,20)15-13-14-11-6-1-2-7-12(11)21-13/h1-8H,(H,14,15).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide?
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide has a molecular weight of 335.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 19203758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).