N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine

C17H20N4O4S — CID 133348605

IUPACN-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2ncccc12
InChIInChI=1S/C17H20N4O4S/c22-21(23)16-6-5-15(17-14(16)2-1-9-18-17)19-12-7-10-20(11-8-12)26(24,25)13-3-4-13/h1-2,5-6,9,12-13,19H,3-4,7-8,10-11H2
InChIKeyVYCRXYVBZUJFRT-UHFFFAOYSA-N
MW376.44 g/mol
LogP2.51
Rot. Bonds5

About N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine

N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine (PubChem CID 133348605) has the molecular formula C17H20N4O4S and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine
PubChem CID133348605
Molecular FormulaC17H20N4O4S
Molecular Weight376.44 g/mol
Exact Mass376.12
IUPAC NameN-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine
SMILESO=[N+]([O-])c1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2ncccc12
InChIInChI=1S/C17H20N4O4S/c22-21(23)16-6-5-15(17-14(16)2-1-9-18-17)19-12-7-10-20(11-8-12)26(24,25)13-3-4-13/h1-2,5-6,9,12-13,19H,3-4,7-8,10-11H2
InChIKeyVYCRXYVBZUJFRT-UHFFFAOYSA-N
XLogP2.51
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine?
The IUPAC name of N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine (CID 133348605) is N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine.
What is the SMILES notation for N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine?
The canonical SMILES for N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine is O=[N+]([O-])c1ccc(NC2CCN(S(=O)(=O)C3CC3)CC2)c2ncccc12.
What is the InChIKey of N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine?
The InChIKey is VYCRXYVBZUJFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4S/c22-21(23)16-6-5-15(17-14(16)2-1-9-18-17)19-12-7-10-20(11-8-12)26(24,25)13-3-4-13/h1-2,5-6,9,12-13,19H,3-4,7-8,10-11H2.
What are the key properties of N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine?
N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine has a molecular weight of 376.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylsulfonylpiperidin-4-yl)-5-nitroquinolin-8-amine is sourced from PubChem (CID 133348605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).