N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine

C17H22N4O5S — CID 47053832

IUPACN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine
SMILESCC1CN(S(=O)(=O)CCNc2ccc3ncccc3c2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C17H22N4O5S/c1-12-10-20(11-13(2)26-12)27(24,25)9-8-19-16-6-5-15-14(4-3-7-18-15)17(16)21(22)23/h3-7,12-13,19H,8-11H2,1-2H3
InChIKeyJAZCQRJVSQWHPJ-UHFFFAOYSA-N
MW394.45 g/mol
LogP1.99
Rot. Bonds6

About N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine

N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine (PubChem CID 47053832) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine
PubChem CID47053832
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine
SMILESCC1CN(S(=O)(=O)CCNc2ccc3ncccc3c2[N+](=O)[O-])CC(C)O1
InChIInChI=1S/C17H22N4O5S/c1-12-10-20(11-13(2)26-12)27(24,25)9-8-19-16-6-5-15-14(4-3-7-18-15)17(16)21(22)23/h3-7,12-13,19H,8-11H2,1-2H3
InChIKeyJAZCQRJVSQWHPJ-UHFFFAOYSA-N
XLogP1.99
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

2-[(5-nitroquinolin-6-yl)amino]ethanol
CID 43809978
N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
5-nitro-N-(2-propan-2-yloxyethyl)quinolin-6-amine
CID 104577066
5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
[4-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylethylamino]-3-nitrophenyl]-phenylmethanone
CID 51943066
N-(3-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115622183
N',N'-diethyl-N-(5-nitroquinolin-6-yl)ethane-1,2-diamine
CID 43809964
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
CID 52505239
N-(4-methylsulfanylbutyl)-5-nitroquinolin-6-amine
CID 115637438
5-nitro-N-(oxolan-3-ylmethyl)quinolin-6-amine
CID 47280331
6-[(5-nitroquinolin-6-yl)amino]hexan-1-ol
CID 103918121
5-nitro-N-(2-pyridin-2-ylethyl)quinolin-6-amine
CID 51117035

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine?
The IUPAC name of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine (CID 47053832) is N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine.
What is the SMILES notation for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine?
The canonical SMILES for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine is CC1CN(S(=O)(=O)CCNc2ccc3ncccc3c2[N+](=O)[O-])CC(C)O1.
What is the InChIKey of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine?
The InChIKey is JAZCQRJVSQWHPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-12-10-20(11-13(2)26-12)27(24,25)9-8-19-16-6-5-15-14(4-3-7-18-15)17(16)21(22)23/h3-7,12-13,19H,8-11H2,1-2H3.
What are the key properties of N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine?
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine has a molecular weight of 394.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine is sourced from PubChem (CID 47053832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).