4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

C25H26N6O3S — CID 24872251

IUPAC4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C25H26N6O3S/c1-18-22(21-4-2-3-5-23(21)28-18)16-25(32)31-14-12-30(13-15-31)19-6-8-20(9-7-19)35(33,34)29-24-10-11-26-17-27-24/h2-11,17,28H,12-16H2,1H3,(H,26,27,29)
InChIKeyKUZAXZDVDMKEFH-UHFFFAOYSA-N
MW490.59 g/mol
LogP2.96
Rot. Bonds6

About 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide

4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (PubChem CID 24872251) has the molecular formula C25H26N6O3S and a molecular weight of 490.59 g/mol. Its IUPAC name is 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
PubChem CID24872251
Molecular FormulaC25H26N6O3S
Molecular Weight490.59 g/mol
Exact Mass490.18
IUPAC Name4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
SMILESCc1[nH]c2ccccc2c1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1
InChIInChI=1S/C25H26N6O3S/c1-18-22(21-4-2-3-5-23(21)28-18)16-25(32)31-14-12-30(13-15-31)19-6-8-20(9-7-19)35(33,34)29-24-10-11-26-17-27-24/h2-11,17,28H,12-16H2,1H3,(H,26,27,29)
InChIKeyKUZAXZDVDMKEFH-UHFFFAOYSA-N
XLogP2.96
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide (CID 24872251) is 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is Cc1[nH]c2ccccc2c1CC(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccncn3)cc2)CC1.
What is the InChIKey of 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
The InChIKey is KUZAXZDVDMKEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O3S/c1-18-22(21-4-2-3-5-23(21)28-18)16-25(32)31-14-12-30(13-15-31)19-6-8-20(9-7-19)35(33,34)29-24-10-11-26-17-27-24/h2-11,17,28H,12-16H2,1H3,(H,26,27,29).
What are the key properties of 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide?
4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide has a molecular weight of 490.59 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-methyl-1H-indol-3-yl)acetyl]piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide is sourced from PubChem (CID 24872251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).