N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide

C18H20N4O5S — CID 47075501

IUPACN-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(NC(=O)c2cccnc2)CC1
InChIInChI=1S/C18H20N4O5S/c1-13-4-2-6-16(22(24)25)17(13)28(26,27)21-10-7-15(8-11-21)20-18(23)14-5-3-9-19-12-14/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,20,23)
InChIKeyWFJADBDJAXDLGQ-UHFFFAOYSA-N
MW404.45 g/mol
LogP1.88
Rot. Bonds5

About N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide

N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide (PubChem CID 47075501) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
PubChem CID47075501
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC NameN-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
SMILESCc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(NC(=O)c2cccnc2)CC1
InChIInChI=1S/C18H20N4O5S/c1-13-4-2-6-16(22(24)25)17(13)28(26,27)21-10-7-15(8-11-21)20-18(23)14-5-3-9-19-12-14/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,20,23)
InChIKeyWFJADBDJAXDLGQ-UHFFFAOYSA-N
XLogP1.88
TPSA122.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 51.88
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-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 30095905
N-(1-methylsulfonylpiperidin-4-yl)pyridine-3-carboxamide
CID 3218770
N-[1-(5-chloro-2-methylphenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 3458992
1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119959318
N-[1-(3-chloro-2-fluorophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 47813459
(3S)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine
CID 115302171
N-[1-(2-chloro-4-fluorophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 47813446
(3R)-1-(2-methyl-6-nitrophenyl)sulfonylpyrrolidin-3-amine;hydrochloride
CID 119962817
N-[1-[(3R)-3-methylpiperidin-1-yl]sulfonylpiperidin-4-yl]pyridine-3-carboxamide
CID 52508320
5-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]-1,3-oxazole-4-carboxylic acid
CID 155962571
N-cyclopentylpyridine-3-carboxamide
CID 805532
N-[1-[4-(dimethylsulfamoyl)benzoyl]piperidin-4-yl]pyridine-3-carboxamide
CID 47797104

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide?
The IUPAC name of N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide (CID 47075501) is N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide?
The canonical SMILES for N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide is Cc1cccc([N+](=O)[O-])c1S(=O)(=O)N1CCC(NC(=O)c2cccnc2)CC1.
What is the InChIKey of N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide?
The InChIKey is WFJADBDJAXDLGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-13-4-2-6-16(22(24)25)17(13)28(26,27)21-10-7-15(8-11-21)20-18(23)14-5-3-9-19-12-14/h2-6,9,12,15H,7-8,10-11H2,1H3,(H,20,23).
What are the key properties of N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide?
N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide has a molecular weight of 404.45 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-methyl-6-nitrophenyl)sulfonylpiperidin-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 47075501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).