N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

C22H24N4O6S2 — CID 4150142

About N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide

N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (PubChem CID 4150142) has the molecular formula C22H24N4O6S2 and a molecular weight of 504.59 g/mol. Its IUPAC name is N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

Molecular Properties

• Compound Name: N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• PubChem CID: 4150142
• Molecular Formula: C22H24N4O6S2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.11
• IUPAC Name: N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide
• SMILES: COc1cc([N+](=O)[O-])cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)n(C)c12
• InChI: InChI=1S/C22H24N4O6S2/c1-14-6-4-5-11-25(14)34(30,31)17-9-7-15(8-10-17)21(27)23-22-24(2)20-18(32-3)12-16(26(28)29)13-19(20)33-22/h7-10,12-14H,4-6,11H2,1-3H3/b23-22-
• InChIKey: QNZUJHYEXQYREZ-FCQUAONHSA-N
• XLogP: 3.46
• TPSA: 124.11 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The IUPAC name of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide (CID 4150142) is N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide.

What is the SMILES notation for N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The canonical SMILES for N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is COc1cc([N+](=O)[O-])cc2s/c(=N\C(=O)c3ccc(S(=O)(=O)N4CCCCC4C)cc3)n(C)c12.

What is the InChIKey of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

The InChIKey is QNZUJHYEXQYREZ-FCQUAONHSA-N. The full InChI is InChI=1S/C22H24N4O6S2/c1-14-6-4-5-11-25(14)34(30,31)17-9-7-15(8-10-17)21(27)23-22-24(2)20-18(32-3)12-16(26(28)29)13-19(20)33-22/h7-10,12-14H,4-6,11H2,1-3H3/b23-22-.

What are the key properties of N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide?

N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide has a molecular weight of 504.59 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methoxy-3-methyl-6-nitro-1,3-benzothiazol-2-ylidene)-4-(2-methylpiperidin-1-yl)sulfonylbenzamide is sourced from PubChem (CID 4150142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).