1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide

C20H24N4O4S2 — CID 10478849

IUPAC1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
SMILESNCCCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C20H24N4O4S2/c21-11-5-13-24(14-15-29(25,26)16-6-2-1-3-7-16)30(27,28)19-9-4-8-18-17(19)10-12-23-20(18)22/h1-4,6-10,12H,5,11,13-15,21H2,(H2,22,23)
InChIKeyBWVCCXDFIFKTJX-UHFFFAOYSA-N
MW448.57 g/mol
LogP1.63
Rot. Bonds9

About 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide

1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide (PubChem CID 10478849) has the molecular formula C20H24N4O4S2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
PubChem CID10478849
Molecular FormulaC20H24N4O4S2
Molecular Weight448.57 g/mol
Exact Mass448.12
IUPAC Name1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
SMILESNCCCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C20H24N4O4S2/c21-11-5-13-24(14-15-29(25,26)16-6-2-1-3-7-16)30(27,28)19-9-4-8-18-17(19)10-12-23-20(18)22/h1-4,6-10,12H,5,11,13-15,21H2,(H2,22,23)
InChIKeyBWVCCXDFIFKTJX-UHFFFAOYSA-N
XLogP1.63
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.57
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide (CID 10478849) is 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide is NCCCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1cccc2c(N)nccc12.
What is the InChIKey of 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is BWVCCXDFIFKTJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S2/c21-11-5-13-24(14-15-29(25,26)16-6-2-1-3-7-16)30(27,28)19-9-4-8-18-17(19)10-12-23-20(18)22/h1-4,6-10,12H,5,11,13-15,21H2,(H2,22,23).
What are the key properties of 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 448.57 g/mol, XLogP of 1.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(3-aminopropyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 10478849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).