methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate

C27H32N4O6S — CID 22498211

About methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate

methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate (PubChem CID 22498211) has the molecular formula C27H32N4O6S and a molecular weight of 540.64 g/mol. Its IUPAC name is methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
• PubChem CID: 22498211
• Molecular Formula: C27H32N4O6S
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.20
• IUPAC Name: methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate
• SMILES: C=C(C(=O)N1CCN(C(=O)OC)C(C(=O)N(C)C)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H32N4O6S/c1-17(2)20-9-7-8-10-23(20)38-24-12-11-19(15-21(24)31(35)36)18(3)25(32)29-13-14-30(27(34)37-6)22(16-29)26(33)28(4)5/h7-12,15,17,22H,3,13-14,16H2,1-2,4-6H3
• InChIKey: HNYGDQCQZULCLT-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 113.30 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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 methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The IUPAC name of methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate (CID 22498211) is methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate.

What is the SMILES notation for methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The canonical SMILES for methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate is C=C(C(=O)N1CCN(C(=O)OC)C(C(=O)N(C)C)C1)c1ccc(Sc2ccccc2C(C)C)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

The InChIKey is HNYGDQCQZULCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O6S/c1-17(2)20-9-7-8-10-23(20)38-24-12-11-19(15-21(24)31(35)36)18(3)25(32)29-13-14-30(27(34)37-6)22(16-29)26(33)28(4)5/h7-12,15,17,22H,3,13-14,16H2,1-2,4-6H3.

What are the key properties of methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate?

methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate has a molecular weight of 540.64 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-(dimethylcarbamoyl)-4-[2-[3-nitro-4-(2-propan-2-ylphenyl)sulfanylphenyl]prop-2-enoyl]piperazine-1-carboxylate is sourced from PubChem (CID 22498211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).