4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide

C29H30N4O3S — CID 52943223

IUPAC4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C29H30N4O3S/c1-21-27(29(34)32-18-16-31(2)17-19-32)20-28(33(21)25-12-14-26(15-13-25)37(30,35)36)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-15,20H,16-19H2,1-2H3,(H2,30,35,36)
InChIKeyVKJNWDURLKJQDK-UHFFFAOYSA-N
MW514.65 g/mol
LogP4.15
Rot. Bonds5

About 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide

4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide (PubChem CID 52943223) has the molecular formula C29H30N4O3S and a molecular weight of 514.65 g/mol. Its IUPAC name is 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide
PubChem CID52943223
Molecular FormulaC29H30N4O3S
Molecular Weight514.65 g/mol
Exact Mass514.20
IUPAC Name4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C29H30N4O3S/c1-21-27(29(34)32-18-16-31(2)17-19-32)20-28(33(21)25-12-14-26(15-13-25)37(30,35)36)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-15,20H,16-19H2,1-2H3,(H2,30,35,36)
InChIKeyVKJNWDURLKJQDK-UHFFFAOYSA-N
XLogP4.15
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.65
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide (CID 52943223) is 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide is Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccc(-c3ccccc3)cc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide?
The InChIKey is VKJNWDURLKJQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O3S/c1-21-27(29(34)32-18-16-31(2)17-19-32)20-28(33(21)25-12-14-26(15-13-25)37(30,35)36)24-10-8-23(9-11-24)22-6-4-3-5-7-22/h3-15,20H,16-19H2,1-2H3,(H2,30,35,36).
What are the key properties of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide?
4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide has a molecular weight of 514.65 g/mol, XLogP of 4.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-(4-phenylphenyl)pyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 52943223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).