(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine

C21H24N2O4S — CID 10916383

IUPAC(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
SMILESCC(C)C[C@H]1CC=C(c2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O4S/c1-16(2)14-19-13-12-18(17-8-4-3-5-9-17)15-22(19)28(26,27)21-11-7-6-10-20(21)23(24)25/h3-12,16,19H,13-15H2,1-2H3/t19-/m1/s1
InChIKeyQQJQVDBQZNYUHU-LJQANCHMSA-N
MW400.50 g/mol
LogP4.49
Rot. Bonds6

About (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine

(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine (PubChem CID 10916383) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Name(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
PubChem CID10916383
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine
SMILESCC(C)C[C@H]1CC=C(c2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C21H24N2O4S/c1-16(2)14-19-13-12-18(17-8-4-3-5-9-17)15-22(19)28(26,27)21-11-7-6-10-20(21)23(24)25/h3-12,16,19H,13-15H2,1-2H3/t19-/m1/s1
InChIKeyQQJQVDBQZNYUHU-LJQANCHMSA-N
XLogP4.49
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-methyl-1-(2-nitrophenyl)sulfonyl-5-propan-2-ylpyrrolidine
CID 177473183
4-methyl-2-[(3S)-3-(2-methylpropyl)-4-(2-nitrophenyl)sulfonyl-2-oxopiperazin-1-yl]pentanoic acid
CID 138685549
N-methyl-1-[1-(2-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 63250411
1-[1-(2-nitrophenyl)sulfonylpiperidin-4-yl]ethanamine
CID 63596741
3-[(2R)-1-(2-nitrophenyl)sulfonylpyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 92877793
(4R)-1-(2-nitrophenyl)sulfonyl-4-(4-phenylphenyl)azetidin-2-one
CID 16725127
3-ethyl-1-(2-nitrophenyl)sulfonylpiperidin-4-one
CID 114508484
8-(2-nitrophenyl)sulfonyl-8-azabicyclo[3.2.1]octan-3-ol
CID 63763356
3-ethyl-4-(2-nitrophenyl)sulfonylpiperazin-2-one
CID 63600532
1-ethylsulfonyl-2-nitrobenzene
CID 12646354
(4R)-4-methyl-1-(4-methylphenyl)sulfonyl-3-(2-nitrophenyl)sulfonylimidazolidine
CID 28887605
(2S)-4-methyl-2-[(2-nitrophenyl)sulfonylamino]pentanoic acid
CID 702569

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine?
The IUPAC name of (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine (CID 10916383) is (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine?
The canonical SMILES for (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine is CC(C)C[C@H]1CC=C(c2ccccc2)CN1S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine?
The InChIKey is QQJQVDBQZNYUHU-LJQANCHMSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-16(2)14-19-13-12-18(17-8-4-3-5-9-17)15-22(19)28(26,27)21-11-7-6-10-20(21)23(24)25/h3-12,16,19H,13-15H2,1-2H3/t19-/m1/s1.
What are the key properties of (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine?
(2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine has a molecular weight of 400.50 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropyl)-1-(2-nitrophenyl)sulfonyl-5-phenyl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 10916383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).