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

C23H26N4O3S — CID 52943455

IUPAC4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-17-21(23(28)26-14-12-25(2)13-15-26)16-22(18-6-4-3-5-7-18)27(17)19-8-10-20(11-9-19)31(24,29)30/h3-11,16H,12-15H2,1-2H3,(H2,24,29,30)
InChIKeyPTGLKWZOIOHGES-UHFFFAOYSA-N
MW438.55 g/mol
LogP2.49
Rot. Bonds4

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

4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide (PubChem CID 52943455) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide
PubChem CID52943455
Molecular FormulaC23H26N4O3S
Molecular Weight438.55 g/mol
Exact Mass438.17
IUPAC Name4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide
SMILESCc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H26N4O3S/c1-17-21(23(28)26-14-12-25(2)13-15-26)16-22(18-6-4-3-5-7-18)27(17)19-8-10-20(11-9-19)31(24,29)30/h3-11,16H,12-15H2,1-2H3,(H2,24,29,30)
InChIKeyPTGLKWZOIOHGES-UHFFFAOYSA-N
XLogP2.49
TPSA88.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 52.49
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-phenylpyrrol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide (CID 52943455) is 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide is Cc1c(C(=O)N2CCN(C)CC2)cc(-c2ccccc2)n1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide?
The InChIKey is PTGLKWZOIOHGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-17-21(23(28)26-14-12-25(2)13-15-26)16-22(18-6-4-3-5-7-18)27(17)19-8-10-20(11-9-19)31(24,29)30/h3-11,16H,12-15H2,1-2H3,(H2,24,29,30).
What are the key properties of 4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide?
4-[2-methyl-3-(4-methylpiperazine-1-carbonyl)-5-phenylpyrrol-1-yl]benzenesulfonamide has a molecular weight of 438.55 g/mol, XLogP of 2.49, 4 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-phenylpyrrol-1-yl]benzenesulfonamide is sourced from PubChem (CID 52943455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).