[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

C27H31N3O7S — CID 4966747

About [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (PubChem CID 4966747) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

Molecular Properties

• Compound Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
• PubChem CID: 4966747
• Molecular Formula: C27H31N3O7S
• Molecular Weight: 541.63 g/mol
• Exact Mass: 541.19
• IUPAC Name: [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
• SMILES: Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1cc(C)n(CCC(C)C)c1C
• InChI: InChI=1S/C27H31N3O7S/c1-17(2)12-13-29-19(4)14-23(20(29)5)25(31)16-37-27(32)22-8-6-7-9-24(22)28-38(35,36)26-15-21(30(33)34)11-10-18(26)3/h6-11,14-15,17,28H,12-13,16H2,1-5H3
• InChIKey: WJIPGQFZVBAXSO-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 137.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.63
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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 [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?

The IUPAC name of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate (CID 4966747) is [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate.

What is the SMILES notation for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?

The canonical SMILES for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1ccccc1C(=O)OCC(=O)c1cc(C)n(CCC(C)C)c1C.

What is the InChIKey of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?

The InChIKey is WJIPGQFZVBAXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-17(2)12-13-29-19(4)14-23(20(29)5)25(31)16-37-27(32)22-8-6-7-9-24(22)28-38(35,36)26-15-21(30(33)34)11-10-18(26)3/h6-11,14-15,17,28H,12-13,16H2,1-5H3.

What are the key properties of [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate?

[2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate has a molecular weight of 541.63 g/mol, XLogP of 5.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]-2-oxoethyl] 2-[(2-methyl-5-nitrophenyl)sulfonylamino]benzoate is sourced from PubChem (CID 4966747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).