5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine

C18H21BrN2O6S — CID 157388775

IUPAC5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
SMILESCCOc1cc([C@H](Cc2ncc(Br)cc2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C18H21BrN2O6S/c1-4-27-18-8-12(5-6-17(18)26-2)13(11-28(3,24)25)7-15-16(21(22)23)9-14(19)10-20-15/h5-6,8-10,13H,4,7,11H2,1-3H3/t13-/m1/s1
InChIKeyNKHVZYGCHSQYOD-CYBMUJFWSA-N
MW473.35 g/mol
LogP3.53
Rot. Bonds9

About 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine

5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine (PubChem CID 157388775) has the molecular formula C18H21BrN2O6S and a molecular weight of 473.35 g/mol. Its IUPAC name is 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine.

Molecular Properties

Compound Name5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
PubChem CID157388775
Molecular FormulaC18H21BrN2O6S
Molecular Weight473.35 g/mol
Exact Mass472.03
IUPAC Name5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine
SMILESCCOc1cc([C@H](Cc2ncc(Br)cc2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC
InChIInChI=1S/C18H21BrN2O6S/c1-4-27-18-8-12(5-6-17(18)26-2)13(11-28(3,24)25)7-15-16(21(22)23)9-14(19)10-20-15/h5-6,8-10,13H,4,7,11H2,1-3H3/t13-/m1/s1
InChIKeyNKHVZYGCHSQYOD-CYBMUJFWSA-N
XLogP3.53
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.35
LogP ≤ 53.53
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-ethoxy-4-[(2S)-1-(4-fluoro-2-nitrophenyl)-3-methylsulfonylpropan-2-yl]-1-methoxybenzene
CID 159981976
2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 158840767
2-[3-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-2-nitrophenyl]-1,3-thiazole
CID 162038961
2-[2-[4-(difluoromethoxy)-3-ethoxyphenyl]-3-methylsulfonylpropyl]-3-nitro-4-phenylpyridine
CID 157144216
5-bromo-N-[(3-ethoxy-4-methoxyphenyl)methyl]-3-nitropyridin-2-amine
CID 142291935
[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]azanium
CID 142314842
3-bromo-N-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-2-nitroaniline
CID 142292007
2,4-bis(3-ethoxy-4-methoxyphenyl)-1,5-bis(methylsulfonyl)pentan-3-one
CID 154400068
5-bromo-1,2-difluoro-3-nitrobenzene;6-bromo-3-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-fluoro-1H-benzimidazol-2-one;5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-fluoroaniline;5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-1-fluoro-3-nitrobenzene;carbanide;(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine;tungsten
CID 157292538
2-ethoxy-1-methoxy-4-(2-methylsulfonyl-1-phenylethyl)benzene
CID 69484833
(1S)-1-deuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 90049002
1-(5-bromo-3-nitro-2-pyridinyl)-N-ethylpropan-2-amine
CID 63200511

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine?
The IUPAC name of 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine (CID 157388775) is 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine.
What is the SMILES notation for 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine?
The canonical SMILES for 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine is CCOc1cc([C@H](Cc2ncc(Br)cc2[N+](=O)[O-])CS(C)(=O)=O)ccc1OC.
What is the InChIKey of 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine?
The InChIKey is NKHVZYGCHSQYOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21BrN2O6S/c1-4-27-18-8-12(5-6-17(18)26-2)13(11-28(3,24)25)7-15-16(21(22)23)9-14(19)10-20-15/h5-6,8-10,13H,4,7,11H2,1-3H3/t13-/m1/s1.
What are the key properties of 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine?
5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine has a molecular weight of 473.35 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(2S)-2-(3-ethoxy-4-methoxyphenyl)-3-methylsulfonylpropyl]-3-nitropyridine is sourced from PubChem (CID 157388775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).