N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide

C14H17N3O3S — CID 86947050

IUPACN-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide
SMILESCN(CCNS(C)(=O)=O)C(=O)c1cncc2ccccc12
InChIInChI=1S/C14H17N3O3S/c1-17(8-7-16-21(2,19)20)14(18)13-10-15-9-11-5-3-4-6-12(11)13/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyUVWUKGBUJRKLLA-UHFFFAOYSA-N
MW307.38 g/mol
LogP0.86
Rot. Bonds5

About N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide

N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide (PubChem CID 86947050) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide
PubChem CID86947050
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC NameN-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide
SMILESCN(CCNS(C)(=O)=O)C(=O)c1cncc2ccccc12
InChIInChI=1S/C14H17N3O3S/c1-17(8-7-16-21(2,19)20)14(18)13-10-15-9-11-5-3-4-6-12(11)13/h3-6,9-10,16H,7-8H2,1-2H3
InChIKeyUVWUKGBUJRKLLA-UHFFFAOYSA-N
XLogP0.86
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide?
The IUPAC name of N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide (CID 86947050) is N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide.
What is the SMILES notation for N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide?
The canonical SMILES for N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide is CN(CCNS(C)(=O)=O)C(=O)c1cncc2ccccc12.
What is the InChIKey of N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide?
The InChIKey is UVWUKGBUJRKLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-17(8-7-16-21(2,19)20)14(18)13-10-15-9-11-5-3-4-6-12(11)13/h3-6,9-10,16H,7-8H2,1-2H3.
What are the key properties of N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide?
N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide has a molecular weight of 307.38 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methanesulfonamido)ethyl]-N-methylisoquinoline-4-carboxamide is sourced from PubChem (CID 86947050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).