6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

C22H28N6O2S — CID 58561299

IUPAC6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NC2CCN(Cc3ccccc3)C2)nc1
InChIInChI=1S/C22H28N6O2S/c1-16-22(17(2)27(3)25-16)26-31(29,30)20-9-10-21(23-13-20)24-19-11-12-28(15-19)14-18-7-5-4-6-8-18/h4-10,13,19,26H,11-12,14-15H2,1-3H3,(H,23,24)
InChIKeyUSQFXRWHMFUABT-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.92
Rot. Bonds7

About 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide

6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide (PubChem CID 58561299) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
PubChem CID58561299
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC Name6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide
SMILESCc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NC2CCN(Cc3ccccc3)C2)nc1
InChIInChI=1S/C22H28N6O2S/c1-16-22(17(2)27(3)25-16)26-31(29,30)20-9-10-21(23-13-20)24-19-11-12-28(15-19)14-18-7-5-4-6-8-18/h4-10,13,19,26H,11-12,14-15H2,1-3H3,(H,23,24)
InChIKeyUSQFXRWHMFUABT-UHFFFAOYSA-N
XLogP2.92
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The IUPAC name of 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide (CID 58561299) is 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide is Cc1nn(C)c(C)c1NS(=O)(=O)c1ccc(NC2CCN(Cc3ccccc3)C2)nc1.
What is the InChIKey of 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
The InChIKey is USQFXRWHMFUABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-16-22(17(2)27(3)25-16)26-31(29,30)20-9-10-21(23-13-20)24-19-11-12-28(15-19)14-18-7-5-4-6-8-18/h4-10,13,19,26H,11-12,14-15H2,1-3H3,(H,23,24).
What are the key properties of 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide?
6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1-benzylpyrrolidin-3-yl)amino]-N-(1,3,5-trimethylpyrazol-4-yl)pyridine-3-sulfonamide is sourced from PubChem (CID 58561299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).