1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene

C19H18N2O10S2 — CID 91033121

IUPAC1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene
SMILESCOc1ccc(C#CS(=O)(=O)CS(=O)(=O)CCc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O10S2/c1-30-18-5-3-14(11-16(18)20(22)23)7-9-32(26,27)13-33(28,29)10-8-15-4-6-19(31-2)17(12-15)21(24)25/h3-6,11-12H,7,9,13H2,1-2H3
InChIKeyHZDFTXMRRWRVBT-UHFFFAOYSA-N
MW498.49 g/mol
LogP1.86
Rot. Bonds9

About 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene

1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene (PubChem CID 91033121) has the molecular formula C19H18N2O10S2 and a molecular weight of 498.49 g/mol. Its IUPAC name is 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene
PubChem CID91033121
Molecular FormulaC19H18N2O10S2
Molecular Weight498.49 g/mol
Exact Mass498.04
IUPAC Name1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene
SMILESCOc1ccc(C#CS(=O)(=O)CS(=O)(=O)CCc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C19H18N2O10S2/c1-30-18-5-3-14(11-16(18)20(22)23)7-9-32(26,27)13-33(28,29)10-8-15-4-6-19(31-2)17(12-15)21(24)25/h3-6,11-12H,7,9,13H2,1-2H3
InChIKeyHZDFTXMRRWRVBT-UHFFFAOYSA-N
XLogP1.86
TPSA173.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[2-(4-hydroxy-3-methoxyphenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-methoxyphenol
CID 91324180
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
3-(4-methoxy-3-nitrophenyl)prop-2-yn-1-ol
CID 169485534
1-methoxy-4-(6-methylheptyl)-2-nitrobenzene
CID 154397159
3-(4-methoxy-3-nitrophenyl)-N,N-dimethylprop-2-yn-1-amine
CID 164563651
1-(4-methoxy-3-nitrophenyl)-4,4-dimethylpentan-3-one
CID 43370340
4-(cyclopropylmethyl)-1-methoxy-2-nitrobenzene
CID 11735902
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
2-[(4-methoxy-3-nitrophenyl)methyl]-1,1-dimethylhydrazine
CID 83013842
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543
N-[(4-methoxy-3-nitrophenyl)methyl]propan-1-amine
CID 29045280

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene?
The IUPAC name of 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene (CID 91033121) is 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene.
What is the SMILES notation for 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene?
The canonical SMILES for 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene is COc1ccc(C#CS(=O)(=O)CS(=O)(=O)CCc2ccc(OC)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene?
The InChIKey is HZDFTXMRRWRVBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O10S2/c1-30-18-5-3-14(11-16(18)20(22)23)7-9-32(26,27)13-33(28,29)10-8-15-4-6-19(31-2)17(12-15)21(24)25/h3-6,11-12H,7,9,13H2,1-2H3.
What are the key properties of 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene?
1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene has a molecular weight of 498.49 g/mol, XLogP of 1.86, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4-[2-[2-(4-methoxy-3-nitrophenyl)ethynylsulfonylmethylsulfonyl]ethyl]-2-nitrobenzene is sourced from PubChem (CID 91033121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).