N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide

C12H14N4O4S — CID 103141336

IUPACN-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C12H14N4O4S/c1-21(19,20)15-7-6-14-11-2-3-12(16(17)18)9-4-5-13-8-10(9)11/h2-5,8,14-15H,6-7H2,1H3
InChIKeyKNFPCTIIFNDXED-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.10
Rot. Bonds6

About N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide

N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide (PubChem CID 103141336) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
PubChem CID103141336
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC NameN-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C12H14N4O4S/c1-21(19,20)15-7-6-14-11-2-3-12(16(17)18)9-4-5-13-8-10(9)11/h2-5,8,14-15H,6-7H2,1H3
InChIKeyKNFPCTIIFNDXED-UHFFFAOYSA-N
XLogP1.10
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
CID 106337901
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
3-[(5-nitroisoquinolin-8-yl)amino]propanoic acid
CID 103140204
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
methyl 3-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141394
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219

Frequently Asked Questions

What is the IUPAC name of N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide (CID 103141336) is N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide is CS(=O)(=O)NCCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide?
The InChIKey is KNFPCTIIFNDXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-21(19,20)15-7-6-14-11-2-3-12(16(17)18)9-4-5-13-8-10(9)11/h2-5,8,14-15H,6-7H2,1H3.
What are the key properties of N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide?
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide has a molecular weight of 310.33 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide is sourced from PubChem (CID 103141336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).