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

C14H11N3O5S2 — CID 4180216

IUPAC4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C14H11N3O5S2/c1-22-10-3-5-11(6-4-10)24(20,21)16-14-15-12-7-2-9(17(18)19)8-13(12)23-14/h2-8H,1H3,(H,15,16)
InChIKeyULDIWXXJAPZUON-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.01
Rot. Bonds5

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

4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide (PubChem CID 4180216) has the molecular formula C14H11N3O5S2 and a molecular weight of 365.39 g/mol. Its IUPAC name is 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
PubChem CID4180216
Molecular FormulaC14H11N3O5S2
Molecular Weight365.39 g/mol
Exact Mass365.01
IUPAC Name4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1
InChIInChI=1S/C14H11N3O5S2/c1-22-10-3-5-11(6-4-10)24(20,21)16-14-15-12-7-2-9(17(18)19)8-13(12)23-14/h2-8H,1H3,(H,15,16)
InChIKeyULDIWXXJAPZUON-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-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
N-(6-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 670284
3-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)propanamide
CID 41323629
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
1-(4-methoxyphenyl)sulfonyl-N-(6-nitro-1,3-benzothiazol-2-yl)piperidine-3-carboxamide
CID 16862785
4-amino-N-(5-methoxy-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 121004629
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
2-[[5-[(4-methoxyphenyl)sulfamoyl]-1,3-benzoxazol-2-yl]sulfanyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
CID 25044659
2-methoxy-6-nitro-1,3-benzothiazole
CID 638562
N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 739499
N-(1,3-benzothiazol-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 2883984
2-chloro-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-nitrobenzamide
CID 3827243

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide (CID 4180216) is 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide is COc1ccc(S(=O)(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cc1.
What is the InChIKey of 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is ULDIWXXJAPZUON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O5S2/c1-22-10-3-5-11(6-4-10)24(20,21)16-14-15-12-7-2-9(17(18)19)8-13(12)23-14/h2-8H,1H3,(H,15,16).
What are the key properties of 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide?
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide 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 4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 4180216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).