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

C19H22N4O4S2 — CID 10478060

IUPAC1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
SMILESNCCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C19H22N4O4S2/c20-10-12-23(13-14-28(24,25)15-5-2-1-3-6-15)29(26,27)18-8-4-7-17-16(18)9-11-22-19(17)21/h1-9,11H,10,12-14,20H2,(H2,21,22)
InChIKeyCPFVERSYQQRVES-UHFFFAOYSA-N
MW434.54 g/mol
LogP1.24
Rot. Bonds8

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

1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide (PubChem CID 10478060) has the molecular formula C19H22N4O4S2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide.

Molecular Properties

Compound Name1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
PubChem CID10478060
Molecular FormulaC19H22N4O4S2
Molecular Weight434.54 g/mol
Exact Mass434.11
IUPAC Name1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide
SMILESNCCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1cccc2c(N)nccc12
InChIInChI=1S/C19H22N4O4S2/c20-10-12-23(13-14-28(24,25)15-5-2-1-3-6-15)29(26,27)18-8-4-7-17-16(18)9-11-22-19(17)21/h1-9,11H,10,12-14,20H2,(H2,21,22)
InChIKeyCPFVERSYQQRVES-UHFFFAOYSA-N
XLogP1.24
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
The IUPAC name of 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide (CID 10478060) is 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide.
What is the SMILES notation for 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
The canonical SMILES for 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide is NCCN(CCS(=O)(=O)c1ccccc1)S(=O)(=O)c1cccc2c(N)nccc12.
What is the InChIKey of 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
The InChIKey is CPFVERSYQQRVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O4S2/c20-10-12-23(13-14-28(24,25)15-5-2-1-3-6-15)29(26,27)18-8-4-7-17-16(18)9-11-22-19(17)21/h1-9,11H,10,12-14,20H2,(H2,21,22).
What are the key properties of 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide?
1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide has a molecular weight of 434.54 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-N-(2-aminoethyl)-N-[2-(benzenesulfonyl)ethyl]isoquinoline-5-sulfonamide is sourced from PubChem (CID 10478060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).