N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide

C12H14N4O4S — CID 106337901

IUPACN-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C12H14N4O4S/c1-13-21(19,20)7-6-15-11-2-3-12(16(17)18)9-4-5-14-8-10(9)11/h2-5,8,13,15H,6-7H2,1H3
InChIKeySQLPVKRODFJGRB-UHFFFAOYSA-N
MW310.33 g/mol
LogP1.10
Rot. Bonds6

About N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide

N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide (PubChem CID 106337901) has the molecular formula C12H14N4O4S and a molecular weight of 310.33 g/mol. Its IUPAC name is N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
PubChem CID106337901
Molecular FormulaC12H14N4O4S
Molecular Weight310.33 g/mol
Exact Mass310.07
IUPAC NameN-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide
SMILESCNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C12H14N4O4S/c1-13-21(19,20)7-6-15-11-2-3-12(16(17)18)9-4-5-14-8-10(9)11/h2-5,8,13,15H,6-7H2,1H3
InChIKeySQLPVKRODFJGRB-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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-methyl-2-[(3-nitro-4-pyridinyl)amino]ethanesulfonamide
CID 114175321
N-[2-[(5-nitroisoquinolin-8-yl)amino]ethyl]methanesulfonamide
CID 103141336
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
N-ethyl-3-[(5-nitroisoquinolin-8-yl)amino]propanamide
CID 103141877
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
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
5-[(5-nitroisoquinolin-8-yl)amino]pentan-1-ol
CID 107318190
6-[(5-nitroisoquinolin-8-yl)amino]hexan-1-ol
CID 107848805
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide?
The IUPAC name of N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide (CID 106337901) is N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide.
What is the SMILES notation for N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide?
The canonical SMILES for N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide is CNS(=O)(=O)CCNc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide?
The InChIKey is SQLPVKRODFJGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O4S/c1-13-21(19,20)7-6-15-11-2-3-12(16(17)18)9-4-5-14-8-10(9)11/h2-5,8,13,15H,6-7H2,1H3.
What are the key properties of N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide?
N-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide 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-methyl-2-[(5-nitroisoquinolin-8-yl)amino]ethanesulfonamide is sourced from PubChem (CID 106337901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).