N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

C21H30N4O2S — CID 10111743

IUPACN-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESNCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CNCC3)cc1
InChIInChI=1S/C21H30N4O2S/c22-15-18-5-3-17(4-6-18)2-1-10-23-12-13-25-28(26,27)21-8-7-19-9-11-24-16-20(19)14-21/h3-8,14,23-25H,1-2,9-13,15-16,22H2
InChIKeyAXAWARWVQYJXEC-UHFFFAOYSA-N
MW402.56 g/mol
LogP1.29
Rot. Bonds10

About N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (PubChem CID 10111743) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
PubChem CID10111743
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC NameN-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
SMILESNCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CNCC3)cc1
InChIInChI=1S/C21H30N4O2S/c22-15-18-5-3-17(4-6-18)2-1-10-23-12-13-25-28(26,27)21-8-7-19-9-11-24-16-20(19)14-21/h3-8,14,23-25H,1-2,9-13,15-16,22H2
InChIKeyAXAWARWVQYJXEC-UHFFFAOYSA-N
XLogP1.29
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 51.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Isoquinoline, 1,2,3,4-tetrahydro-2-(p-tolylsulfonyl)-
CID 276460
1,2,3,4-Tetrahydroisoquinoline-7-sulfonamide
CID 5226
(3R)-3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11349402
3-(fluoromethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10019263
3-(Fluoromethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 10399576
3-(fluoromethyl)-N-(3,3,3-trifluoropropyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
CID 11394776
4-{2-[(Naphthalen-1-ylmethyl)amino]ethyl}benzenesulfonamide
CID 4718107
4-methyl-N-(1,2,3,4-tetrahydroisoquinolin-1-ylmethyl)benzenesulfonamide
CID 583321
2-[(2,3,5,6-Tetramethylphenyl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline
CID 3839722
N-(2-((3-(4-(aminomethyl)phenyl)propyl)(methyl)amino)ethyl)naphthalene-2-sulfonamide
CID 10112313
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)-2,3-dihydro-1H-indene-5-sulfonamide
CID 10271568
N-(2-(3-(4-(aminomethyl)phenyl)propylamino)ethyl)naphthalene-2-sulfonamide
CID 10294248

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The IUPAC name of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide (CID 10111743) is N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide.
What is the SMILES notation for N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The canonical SMILES for N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is NCc1ccc(CCCNCCNS(=O)(=O)c2ccc3c(c2)CNCC3)cc1.
What is the InChIKey of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
The InChIKey is AXAWARWVQYJXEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c22-15-18-5-3-17(4-6-18)2-1-10-23-12-13-25-28(26,27)21-8-7-19-9-11-24-16-20(19)14-21/h3-8,14,23-25H,1-2,9-13,15-16,22H2.
What are the key properties of N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide?
N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide has a molecular weight of 402.56 g/mol, XLogP of 1.29, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[4-(aminomethyl)phenyl]propylamino]ethyl]-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide is sourced from PubChem (CID 10111743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).