N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine

C21H22N4O4S — CID 133306596

IUPACN-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2c1
InChIInChI=1S/C21H22N4O4S/c26-25(27)19-7-8-20-17(14-19)6-9-21(23-20)22-18-10-12-24(13-11-18)30(28,29)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,22,23)
InChIKeyOTTJQHJHICGDLK-UHFFFAOYSA-N
MW426.50 g/mol
LogP3.55
Rot. Bonds6

About N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine

N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine (PubChem CID 133306596) has the molecular formula C21H22N4O4S and a molecular weight of 426.50 g/mol. Its IUPAC name is N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine.

Molecular Properties

Compound NameN-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine
PubChem CID133306596
Molecular FormulaC21H22N4O4S
Molecular Weight426.50 g/mol
Exact Mass426.14
IUPAC NameN-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine
SMILESO=[N+]([O-])c1ccc2nc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2c1
InChIInChI=1S/C21H22N4O4S/c26-25(27)19-7-8-20-17(14-19)6-9-21(23-20)22-18-10-12-24(13-11-18)30(28,29)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,22,23)
InChIKeyOTTJQHJHICGDLK-UHFFFAOYSA-N
XLogP3.55
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.50
LogP ≤ 53.55
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

6-[(1-benzylsulfonylpiperidin-4-yl)amino]-3-chloropyridine-2-carbonitrile
CID 133306602
N-(1-benzylsulfonylpiperidin-4-yl)-6-(trifluoromethyl)pyridin-2-amine
CID 133306533
N-(1-benzylsulfonylpiperidin-4-yl)-4,6-dimethylpyrimidin-2-amine
CID 133306595
cyclopentyl-[3-[(6-nitroquinolin-2-yl)amino]pyrrolidin-1-yl]methanone
CID 133366889
N-(2-cyclopropyloxan-4-yl)-6-nitroquinolin-2-amine
CID 133473708
5-nitro-N-(1-propylsulfonylpiperidin-4-yl)pyridin-2-amine
CID 47053949
N-(1-benzylsulfonylpiperidin-4-yl)-6-ethyl-2-pyridin-2-ylpyrimidin-4-amine
CID 133306579
N-(1-benzylsulfonylpiperidin-4-yl)-6-methylquinazolin-4-amine
CID 133306585
N-(1-benzylsulfonylpiperidin-4-yl)-5-bromopyrimidin-2-amine
CID 133306530
N-(1-benzylsulfonylpiperidin-4-yl)-5-methylpyrimidin-2-amine
CID 75433513
6-nitro-N-(7-oxabicyclo[2.2.1]heptan-2-yl)quinolin-2-amine
CID 80611490
N-benzyl-3-[(6-nitroquinolin-2-yl)amino]propanamide
CID 133279470

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine?
The IUPAC name of N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine (CID 133306596) is N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine.
What is the SMILES notation for N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine?
The canonical SMILES for N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine is O=[N+]([O-])c1ccc2nc(NC3CCN(S(=O)(=O)Cc4ccccc4)CC3)ccc2c1.
What is the InChIKey of N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine?
The InChIKey is OTTJQHJHICGDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4S/c26-25(27)19-7-8-20-17(14-19)6-9-21(23-20)22-18-10-12-24(13-11-18)30(28,29)15-16-4-2-1-3-5-16/h1-9,14,18H,10-13,15H2,(H,22,23).
What are the key properties of N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine?
N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine has a molecular weight of 426.50 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylsulfonylpiperidin-4-yl)-6-nitroquinolin-2-amine is sourced from PubChem (CID 133306596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).