1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide

C21H24N4O2S — CID 167761428

IUPAC1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide
SMILESCC1CC(Nc2nccc3c(S(N)(=O)=O)cccc23)CN1Cc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-15-12-17(14-25(15)13-16-6-3-2-4-7-16)24-21-19-8-5-9-20(28(22,26)27)18(19)10-11-23-21/h2-11,15,17H,12-14H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyPHKQAFYQSKPQRX-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.96
Rot. Bonds5

About 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide

1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide (PubChem CID 167761428) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide
PubChem CID167761428
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide
SMILESCC1CC(Nc2nccc3c(S(N)(=O)=O)cccc23)CN1Cc1ccccc1
InChIInChI=1S/C21H24N4O2S/c1-15-12-17(14-25(15)13-16-6-3-2-4-7-16)24-21-19-8-5-9-20(28(22,26)27)18(19)10-11-23-21/h2-11,15,17H,12-14H2,1H3,(H,23,24)(H2,22,26,27)
InChIKeyPHKQAFYQSKPQRX-UHFFFAOYSA-N
XLogP2.96
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide?
The IUPAC name of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide (CID 167761428) is 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide.
What is the SMILES notation for 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide?
The canonical SMILES for 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide is CC1CC(Nc2nccc3c(S(N)(=O)=O)cccc23)CN1Cc1ccccc1.
What is the InChIKey of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide?
The InChIKey is PHKQAFYQSKPQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-15-12-17(14-25(15)13-16-6-3-2-4-7-16)24-21-19-8-5-9-20(28(22,26)27)18(19)10-11-23-21/h2-11,15,17H,12-14H2,1H3,(H,23,24)(H2,22,26,27).
What are the key properties of 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide?
1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide has a molecular weight of 396.52 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-benzyl-5-methylpyrrolidin-3-yl)amino]isoquinoline-5-sulfonamide is sourced from PubChem (CID 167761428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).