N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

C30H31BrN4O3S — CID 98060601

About N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide

N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (PubChem CID 98060601) has the molecular formula C30H31BrN4O3S and a molecular weight of 607.57 g/mol. Its IUPAC name is N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

Molecular Properties

• Compound Name: N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
• PubChem CID: 98060601
• Molecular Formula: C30H31BrN4O3S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 606.13
• IUPAC Name: N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1
• InChI: InChI=1S/C30H31BrN4O3S/c1-22-9-15-29(16-10-22)39(37,38)34(18-17-25-7-5-4-6-8-25)21-30(36)33-32-20-26-19-23(2)35(24(26)3)28-13-11-27(31)12-14-28/h4-16,19-20H,17-18,21H2,1-3H3,(H,33,36)/b32-20+
• InChIKey: DMVSUOWWAFSIOB-UZWMFBFFSA-N
• XLogP: 5.55
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

The IUPAC name of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide (CID 98060601) is N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide.

What is the SMILES notation for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

The canonical SMILES for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is Cc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)N/N=C/c2cc(C)n(-c3ccc(Br)cc3)c2C)cc1.

What is the InChIKey of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

The InChIKey is DMVSUOWWAFSIOB-UZWMFBFFSA-N. The full InChI is InChI=1S/C30H31BrN4O3S/c1-22-9-15-29(16-10-22)39(37,38)34(18-17-25-7-5-4-6-8-25)21-30(36)33-32-20-26-19-23(2)35(24(26)3)28-13-11-27(31)12-14-28/h4-16,19-20H,17-18,21H2,1-3H3,(H,33,36)/b32-20+.

What are the key properties of N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide?

N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide has a molecular weight of 607.57 g/mol, XLogP of 5.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(4-methylphenyl)sulfonyl-(2-phenylethyl)amino]acetamide is sourced from PubChem (CID 98060601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).