6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

C23H31N7O2S — CID 57397063

IUPAC6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C23H31N7O2S/c1-18-23(19(2)28(3)26-18)27-33(31,32)21-9-10-22(25-17-21)24-11-12-29-13-15-30(16-14-29)20-7-5-4-6-8-20/h4-10,17,27H,11-16H2,1-3H3,(H,24,25)
InChIKeyIIXRYDSDAGBOCO-UHFFFAOYSA-N
MW469.62 g/mol
LogP2.47
Rot. Bonds8

About 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide (PubChem CID 57397063) has the molecular formula C23H31N7O2S and a molecular weight of 469.62 g/mol. Its IUPAC name is 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
PubChem CID57397063
Molecular FormulaC23H31N7O2S
Molecular Weight469.62 g/mol
Exact Mass469.23
IUPAC Name6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C23H31N7O2S/c1-18-23(19(2)28(3)26-18)27-33(31,32)21-9-10-22(25-17-21)24-11-12-29-13-15-30(16-14-29)20-7-5-4-6-8-20/h4-10,17,27H,11-16H2,1-3H3,(H,24,25)
InChIKeyIIXRYDSDAGBOCO-UHFFFAOYSA-N
XLogP2.47
TPSA95.39 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.62
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide (CID 57397063) is 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NCCN2CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is IIXRYDSDAGBOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O2S/c1-18-23(19(2)28(3)26-18)27-33(31,32)21-9-10-22(25-17-21)24-11-12-29-13-15-30(16-14-29)20-7-5-4-6-8-20/h4-10,17,27H,11-16H2,1-3H3,(H,24,25).
What are the key properties of 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 469.62 g/mol, XLogP of 2.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-phenylpiperazin-1-yl)ethylamino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 57397063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).