N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide

C16H16ClN3O2S2 — CID 133387627

IUPACN-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CCNc1cc2ccccc2c(Cl)n1)S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16ClN3O2S2/c1-20(24(21,22)15-7-4-10-23-15)9-8-18-14-11-12-5-2-3-6-13(12)16(17)19-14/h2-7,10-11H,8-9H2,1H3,(H,18,19)
InChIKeyITBNOJQEGUKESU-UHFFFAOYSA-N
MW381.91 g/mol
LogP3.68
Rot. Bonds6

About N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide

N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide (PubChem CID 133387627) has the molecular formula C16H16ClN3O2S2 and a molecular weight of 381.91 g/mol. Its IUPAC name is N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
PubChem CID133387627
Molecular FormulaC16H16ClN3O2S2
Molecular Weight381.91 g/mol
Exact Mass381.04
IUPAC NameN-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide
SMILESCN(CCNc1cc2ccccc2c(Cl)n1)S(=O)(=O)c1cccs1
InChIInChI=1S/C16H16ClN3O2S2/c1-20(24(21,22)15-7-4-10-23-15)9-8-18-14-11-12-5-2-3-6-13(12)16(17)19-14/h2-7,10-11H,8-9H2,1H3,(H,18,19)
InChIKeyITBNOJQEGUKESU-UHFFFAOYSA-N
XLogP3.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide?
The IUPAC name of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide (CID 133387627) is N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide.
What is the SMILES notation for N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide?
The canonical SMILES for N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide is CN(CCNc1cc2ccccc2c(Cl)n1)S(=O)(=O)c1cccs1.
What is the InChIKey of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide?
The InChIKey is ITBNOJQEGUKESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O2S2/c1-20(24(21,22)15-7-4-10-23-15)9-8-18-14-11-12-5-2-3-6-13(12)16(17)19-14/h2-7,10-11H,8-9H2,1H3,(H,18,19).
What are the key properties of N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide?
N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide has a molecular weight of 381.91 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-chloroisoquinolin-3-yl)amino]ethyl]-N-methylthiophene-2-sulfonamide is sourced from PubChem (CID 133387627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).