2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine

C24H26N2O6S — CID 158840767

IUPAC2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
SMILESCCOc1cc([C@H](Cc2nccc(-c3ccccc3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C24H26N2O6S/c1-4-32-23-15-18(10-11-22(23)31-2)19(16-33(3,29)30)14-21-24(26(27)28)20(12-13-25-21)17-8-6-5-7-9-17/h5-13,15,19H,4,14,16H2,1-3H3/t19-/m1/s1
InChIKeyXQHJMMPDKVDDCN-LJQANCHMSA-N
MW470.55 g/mol
LogP4.43
Rot. Bonds10

About 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine

2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine (PubChem CID 158840767) has the molecular formula C24H26N2O6S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine.

Molecular Properties

Compound Name2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
PubChem CID158840767
Molecular FormulaC24H26N2O6S
Molecular Weight470.55 g/mol
Exact Mass470.15
IUPAC Name2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
SMILESCCOc1cc([C@H](Cc2nccc(-c3ccccc3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C24H26N2O6S/c1-4-32-23-15-18(10-11-22(23)31-2)19(16-33(3,29)30)14-21-24(26(27)28)20(12-13-25-21)17-8-6-5-7-9-17/h5-13,15,19H,4,14,16H2,1-3H3/t19-/m1/s1
InChIKeyXQHJMMPDKVDDCN-LJQANCHMSA-N
XLogP4.43
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 157144216
2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-4-phenylpyridin-3-amine
CID 157144215
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
CID 157388775
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
2-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
CID 159981976
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-6-phenyl-1H-imidazo[4,5-b]pyridin-2-one
CID 138710038
N-(1,3-dioxoisoindol-4-yl)-3-(3-ethoxy-4-methoxyphenyl)-4-methylsulfonylbutanamide
CID 175007704

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
The IUPAC name of 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine (CID 158840767) is 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine.
What is the SMILES notation for 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
The canonical SMILES for 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine is CCOc1cc([C@H](Cc2nccc(-c3ccccc3)c2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.
What is the InChIKey of 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
The InChIKey is XQHJMMPDKVDDCN-LJQANCHMSA-N. The full InChI is InChI=1S/C24H26N2O6S/c1-4-32-23-15-18(10-11-22(23)31-2)19(16-33(3,29)30)14-21-24(26(27)28)20(12-13-25-21)17-8-6-5-7-9-17/h5-13,15,19H,4,14,16H2,1-3H3/t19-/m1/s1.
What are the key properties of 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine?
2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine has a molecular weight of 470.55 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine is sourced from PubChem (CID 158840767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).