N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide

C18H21N3O2S2 — CID 10362137

IUPACN-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide
SMILESCc1cncc2cccc(S(=O)(=O)N(CCN)CCc3cccs3)c12
InChIInChI=1S/C18H21N3O2S2/c1-14-12-20-13-15-4-2-6-17(18(14)15)25(22,23)21(10-8-19)9-7-16-5-3-11-24-16/h2-6,11-13H,7-10,19H2,1H3
InChIKeyAAPCJAUFYXMDBO-UHFFFAOYSA-N
MW375.52 g/mol
LogP2.80
Rot. Bonds7

About N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide

N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide (PubChem CID 10362137) has the molecular formula C18H21N3O2S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide
PubChem CID10362137
Molecular FormulaC18H21N3O2S2
Molecular Weight375.52 g/mol
Exact Mass375.11
IUPAC NameN-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide
SMILESCc1cncc2cccc(S(=O)(=O)N(CCN)CCc3cccs3)c12
InChIInChI=1S/C18H21N3O2S2/c1-14-12-20-13-15-4-2-6-17(18(14)15)25(22,23)21(10-8-19)9-7-16-5-3-11-24-16/h2-6,11-13H,7-10,19H2,1H3
InChIKeyAAPCJAUFYXMDBO-UHFFFAOYSA-N
XLogP2.80
TPSA76.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide?
The IUPAC name of N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide (CID 10362137) is N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide.
What is the SMILES notation for N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide?
The canonical SMILES for N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide is Cc1cncc2cccc(S(=O)(=O)N(CCN)CCc3cccs3)c12.
What is the InChIKey of N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide?
The InChIKey is AAPCJAUFYXMDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2S2/c1-14-12-20-13-15-4-2-6-17(18(14)15)25(22,23)21(10-8-19)9-7-16-5-3-11-24-16/h2-6,11-13H,7-10,19H2,1H3.
What are the key properties of N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide?
N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide has a molecular weight of 375.52 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-methyl-N-(2-thiophen-2-ylethyl)isoquinoline-5-sulfonamide is sourced from PubChem (CID 10362137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).