N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide

C18H24N4O4S — CID 133437306

IUPACN-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1
InChIInChI=1S/C18H24N4O4S/c1-4-27(25,26)20(3)14-8-10-21(11-9-14)17-12-13(2)19-18-15(17)6-5-7-16(18)22(23)24/h5-7,12,14H,4,8-11H2,1-3H3
InChIKeyQVLHZXORSLNADK-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.70
Rot. Bonds5

About N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide

N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide (PubChem CID 133437306) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
PubChem CID133437306
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide
SMILESCCS(=O)(=O)N(C)C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1
InChIInChI=1S/C18H24N4O4S/c1-4-27(25,26)20(3)14-8-10-21(11-9-14)17-12-13(2)19-18-15(17)6-5-7-16(18)22(23)24/h5-7,12,14H,4,8-11H2,1-3H3
InChIKeyQVLHZXORSLNADK-UHFFFAOYSA-N
XLogP2.70
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide?
The IUPAC name of N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide (CID 133437306) is N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide.
What is the SMILES notation for N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide?
The canonical SMILES for N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide is CCS(=O)(=O)N(C)C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1.
What is the InChIKey of N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide?
The InChIKey is QVLHZXORSLNADK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-4-27(25,26)20(3)14-8-10-21(11-9-14)17-12-13(2)19-18-15(17)6-5-7-16(18)22(23)24/h5-7,12,14H,4,8-11H2,1-3H3.
What are the key properties of N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide?
N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide has a molecular weight of 392.48 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]ethanesulfonamide is sourced from PubChem (CID 133437306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).