6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine

C16H22N2O4S — CID 25258678

IUPAC6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCCCCC1C=C(C)CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O4S/c1-3-4-5-15-12-13(2)10-11-17(15)23(21,22)16-8-6-14(7-9-16)18(19)20/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyNCBHSGVTOFFIRV-UHFFFAOYSA-N
MW338.43 g/mol
LogP3.49
Rot. Bonds6

About 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine

6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine (PubChem CID 25258678) has the molecular formula C16H22N2O4S and a molecular weight of 338.43 g/mol. Its IUPAC name is 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
PubChem CID25258678
Molecular FormulaC16H22N2O4S
Molecular Weight338.43 g/mol
Exact Mass338.13
IUPAC Name6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine
SMILESCCCCC1C=C(C)CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H22N2O4S/c1-3-4-5-15-12-13(2)10-11-17(15)23(21,22)16-8-6-14(7-9-16)18(19)20/h6-9,12,15H,3-5,10-11H2,1-2H3
InChIKeyNCBHSGVTOFFIRV-UHFFFAOYSA-N
XLogP3.49
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S)-4-methyl-1-(4-methylphenyl)sulfonyl-6-pentoxy-3,6-dihydro-2H-pyridine
CID 102313913
2-ethyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2787058
3-(4-butoxyphenyl)sulfonyl-2-(4-nitrophenyl)-1,3-thiazolidine
CID 3382694
1-(4-nitrophenyl)sulfonyl-N-propylpiperidine-2-carboxamide
CID 42949047
(2S)-2-methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 779289
[1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanamine;hydrochloride
CID 86814097
butyl 2-[3-(4-nitrophenyl)sulfonyl-1,3-oxazolidin-2-yl]acetate
CID 51050517
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
[3-methyl-1-(4-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 102786152
butyl-methylidene-(4-nitrophenyl)-oxo-λ6-sulfane;ethane
CID 143417707
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(2R)-2-methyl-1-(4-nitrophenyl)sulfonylpiperazine
CID 82755992

Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The IUPAC name of 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine (CID 25258678) is 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine is CCCCC1C=C(C)CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
The InChIKey is NCBHSGVTOFFIRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4S/c1-3-4-5-15-12-13(2)10-11-17(15)23(21,22)16-8-6-14(7-9-16)18(19)20/h6-9,12,15H,3-5,10-11H2,1-2H3.
What are the key properties of 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine?
6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine has a molecular weight of 338.43 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-methyl-1-(4-nitrophenyl)sulfonyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 25258678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).