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

C18H24N4O4S — CID 133437308

IUPACN-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide
SMILESCCN(C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1)S(C)(=O)=O
InChIInChI=1S/C18H24N4O4S/c1-4-21(27(3,25)26)14-8-10-20(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
InChIKeyXTQQLHQVJSJQPA-UHFFFAOYSA-N
MW392.48 g/mol
LogP2.70
Rot. Bonds5

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

N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide (PubChem CID 133437308) has the molecular formula C18H24N4O4S and a molecular weight of 392.48 g/mol. Its IUPAC name is N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide
PubChem CID133437308
Molecular FormulaC18H24N4O4S
Molecular Weight392.48 g/mol
Exact Mass392.15
IUPAC NameN-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide
SMILESCCN(C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1)S(C)(=O)=O
InChIInChI=1S/C18H24N4O4S/c1-4-21(27(3,25)26)14-8-10-20(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
InChIKeyXTQQLHQVJSJQPA-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-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide (CID 133437308) is N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide is CCN(C1CCN(c2cc(C)nc3c([N+](=O)[O-])cccc23)CC1)S(C)(=O)=O.
What is the InChIKey of N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide?
The InChIKey is XTQQLHQVJSJQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O4S/c1-4-21(27(3,25)26)14-8-10-20(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-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide?
N-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide 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-ethyl-N-[1-(2-methyl-8-nitroquinolin-4-yl)piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 133437308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).