N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine

C15H18N4O4S — CID 52505239

IUPACN-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ccc3ncccc3c2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O4S/c1-24(22,23)18-9-3-4-11(10-18)17-14-7-6-13-12(5-2-8-16-13)15(14)19(20)21/h2,5-8,11,17H,3-4,9-10H2,1H3/t11-/m0/s1
InChIKeyNJAAJYPDOQXROK-NSHDSACASA-N
MW350.40 g/mol
LogP1.98
Rot. Bonds4

About N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine

N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine (PubChem CID 52505239) has the molecular formula C15H18N4O4S and a molecular weight of 350.40 g/mol. Its IUPAC name is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine.

Molecular Properties

Compound NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
PubChem CID52505239
Molecular FormulaC15H18N4O4S
Molecular Weight350.40 g/mol
Exact Mass350.10
IUPAC NameN-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine
SMILESCS(=O)(=O)N1CCC[C@H](Nc2ccc3ncccc3c2[N+](=O)[O-])C1
InChIInChI=1S/C15H18N4O4S/c1-24(22,23)18-9-3-4-11(10-18)17-14-7-6-13-12(5-2-8-16-13)15(14)19(20)21/h2,5-8,11,17H,3-4,9-10H2,1H3/t11-/m0/s1
InChIKeyNJAAJYPDOQXROK-NSHDSACASA-N
XLogP1.98
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.98
H-Bond Donors ≤ 51
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-(2-methylcyclohexyl)-5-nitroquinolin-6-amine
CID 43803919
5-nitro-N-(2,2,3,3-tetramethylcyclopropyl)quinolin-6-amine
CID 79360124
N-methyl-1-(5-nitroquinolin-6-yl)piperidin-3-amine
CID 62547076
(3R)-N-(4-fluoro-2-nitrophenyl)-1-methylsulfonylpiperidin-3-amine
CID 94825818
1-methylsulfonyl-N-(4-nitrophenyl)piperidin-3-amine
CID 47406229
N-[2-(2,6-dimethylmorpholin-4-yl)sulfonylethyl]-5-nitroquinolin-6-amine
CID 47053832
N-(1-methylsulfonylpiperidin-3-yl)-5-nitropyridin-2-amine
CID 47077189
N-(2-cyclopentylethyl)-5-nitroquinolin-6-amine
CID 63536615
N-(1-methylcyclopentyl)-5-nitroquinolin-6-amine
CID 61366971
5-nitro-N-(2-pyrrolidin-1-ylethyl)quinolin-6-amine
CID 60970060
1-(3-chloro-2-pyridinyl)-N-(3-methylsulfonyl-2-nitrophenyl)pyrrolidin-3-amine
CID 133414404
5-nitro-N-(pyrrolidin-2-ylmethyl)quinolin-6-amine
CID 62540611

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine?
The IUPAC name of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine (CID 52505239) is N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine.
What is the SMILES notation for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine?
The canonical SMILES for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine is CS(=O)(=O)N1CCC[C@H](Nc2ccc3ncccc3c2[N+](=O)[O-])C1.
What is the InChIKey of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine?
The InChIKey is NJAAJYPDOQXROK-NSHDSACASA-N. The full InChI is InChI=1S/C15H18N4O4S/c1-24(22,23)18-9-3-4-11(10-18)17-14-7-6-13-12(5-2-8-16-13)15(14)19(20)21/h2,5-8,11,17H,3-4,9-10H2,1H3/t11-/m0/s1.
What are the key properties of N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine?
N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine has a molecular weight of 350.40 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-methylsulfonylpiperidin-3-yl]-5-nitroquinolin-6-amine is sourced from PubChem (CID 52505239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).