N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide

C14H11N3O5S2 — CID 2883984

IUPACN-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5S2/c1-22-12-7-6-9(8-11(12)17(18)19)24(20,21)16-14-15-10-4-2-3-5-13(10)23-14/h2-8H,1H3,(H,15,16)
InChIKeyOMKLMZWHGOYMLY-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.01
Rot. Bonds5

About N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide

N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (PubChem CID 2883984) has the molecular formula C14H11N3O5S2 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
PubChem CID2883984
Molecular FormulaC14H11N3O5S2
Molecular Weight365.39 g/mol
Exact Mass365.01
IUPAC NameN-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11N3O5S2/c1-22-12-7-6-9(8-11(12)17(18)19)24(20,21)16-14-15-10-4-2-3-5-13(10)23-14/h2-8H,1H3,(H,15,16)
InChIKeyOMKLMZWHGOYMLY-UHFFFAOYSA-N
XLogP3.01
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.01
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
2-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]-1,3-benzothiazole
CID 32679603
4-methoxy-3-nitro-N-(2-phenylphenyl)benzenesulfonamide
CID 7939180
N-(2-chlorophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 3964142
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810
N-(4-chloro-3-nitrophenyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 18278938
4-methoxy-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 4801341
N-(1,3-benzothiazol-2-yl)-2-(2-fluoro-4-nitrophenoxy)benzenesulfonamide
CID 89047357
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
2-[2-(benzenesulfonamido)-1,3-thiazol-4-yl]-N-(4-methoxy-3-nitrophenyl)acetamide
CID 108789180
1,3-benzothiazol-2-ylmethyl 4-methoxy-3-nitrobenzoate
CID 2587623

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide (CID 2883984) is N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3ccccc3s2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
The InChIKey is OMKLMZWHGOYMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S2/c1-22-12-7-6-9(8-11(12)17(18)19)24(20,21)16-14-15-10-4-2-3-5-13(10)23-14/h2-8H,1H3,(H,15,16).
What are the key properties of N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide?
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide has a molecular weight of 365.39 g/mol, XLogP of 3.01, 5 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)-4-methoxy-3-nitrobenzenesulfonamide is sourced from PubChem (CID 2883984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).