N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide

C30H31BrN4O3S — CID 6304688

About N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (PubChem CID 6304688) has the molecular formula C30H31BrN4O3S and a molecular weight of 607.57 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

Molecular Properties

• Compound Name: N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
• PubChem CID: 6304688
• Molecular Formula: C30H31BrN4O3S
• Molecular Weight: 607.57 g/mol
• Exact Mass: 606.13
• IUPAC Name: N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
• SMILES: Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(Br)c3)c2C)c2cc(C)ccc2C)cc1
• InChI: InChI=1S/C30H31BrN4O3S/c1-20-10-13-28(14-11-20)39(37,38)34(29-15-21(2)9-12-22(29)3)19-30(36)33-32-18-25-16-23(4)35(24(25)5)27-8-6-7-26(31)17-27/h6-18H,19H2,1-5H3,(H,33,36)/b32-18-
• InChIKey: MOEVCSDKKHSLEF-CAQPMQTCSA-N
• XLogP: 6.13
• TPSA: 83.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.57
LogP ≤ 5	6.13
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-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide (CID 6304688) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide.

What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is Cc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2cc(C)n(-c3cccc(Br)c3)c2C)c2cc(C)ccc2C)cc1.

What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

The InChIKey is MOEVCSDKKHSLEF-CAQPMQTCSA-N. The full InChI is InChI=1S/C30H31BrN4O3S/c1-20-10-13-28(14-11-20)39(37,38)34(29-15-21(2)9-12-22(29)3)19-30(36)33-32-18-25-16-23(4)35(24(25)5)27-8-6-7-26(31)17-27/h6-18H,19H2,1-5H3,(H,33,36)/b32-18-.

What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide?

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide has a molecular weight of 607.57 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide is sourced from PubChem (CID 6304688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).