(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone

C28H27ClN6O6S — CID 140960057

About (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone

(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (PubChem CID 140960057) has the molecular formula C28H27ClN6O6S and a molecular weight of 611.08 g/mol. Its IUPAC name is (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.

Molecular Properties

• Compound Name: (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
• PubChem CID: 140960057
• Molecular Formula: C28H27ClN6O6S
• Molecular Weight: 611.08 g/mol
• Exact Mass: 610.14
• IUPAC Name: (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone
• SMILES: COc1ccc(Cn2nc(Nc3cc(N4CCS(=O)(=O)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1
• InChI: InChI=1S/C28H27ClN6O6S/c1-18-26(35(37)38)28(32-34(18)17-19-7-9-20(41-2)10-8-19)31-24-15-25(33-11-13-42(39,40)14-12-33)30-16-22(24)27(36)21-5-3-4-6-23(21)29/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,31,32)
• InChIKey: JQCBCKOUGMEBAS-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 149.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.08
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?

The IUPAC name of (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone (CID 140960057) is (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone.

What is the SMILES notation for (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?

The canonical SMILES for (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is COc1ccc(Cn2nc(Nc3cc(N4CCS(=O)(=O)CC4)ncc3C(=O)c3ccccc3Cl)c([N+](=O)[O-])c2C)cc1.

What is the InChIKey of (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?

The InChIKey is JQCBCKOUGMEBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O6S/c1-18-26(35(37)38)28(32-34(18)17-19-7-9-20(41-2)10-8-19)31-24-15-25(33-11-13-42(39,40)14-12-33)30-16-22(24)27(36)21-5-3-4-6-23(21)29/h3-10,15-16H,11-14,17H2,1-2H3,(H,30,31,32).

What are the key properties of (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone?

(2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone has a molecular weight of 611.08 g/mol, XLogP of 4.41, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl)-[6-(1,1-dioxo-1,4-thiazinan-4-yl)-4-[[1-[(4-methoxyphenyl)methyl]-5-methyl-4-nitropyrazol-3-yl]amino]-3-pyridinyl]methanone is sourced from PubChem (CID 140960057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).