4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene

C18H19NO4S — CID 71773573

IUPAC4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
SMILES[C-]#[N+]C(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-5-8-15(9-6-13)24(20,21)18(19-2)12-14-7-10-16(22-3)17(11-14)23-4/h5-11,18H,12H2,1,3-4H3
InChIKeyNUFUGGDTEBWABI-UHFFFAOYSA-N
MW345.42 g/mol
LogP3.27
Rot. Bonds6

About 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene

4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene (PubChem CID 71773573) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene.

Molecular Properties

Compound Name4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
PubChem CID71773573
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Name4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene
SMILES[C-]#[N+]C(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C18H19NO4S/c1-13-5-8-15(9-6-13)24(20,21)18(19-2)12-14-7-10-16(22-3)17(11-14)23-4/h5-11,18H,12H2,1,3-4H3
InChIKeyNUFUGGDTEBWABI-UHFFFAOYSA-N
XLogP3.27
TPSA56.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524026
1-[2-(4-fluorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524008
N-[(3,4-dimethoxyphenyl)methyl]-4-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 42841619
1,2-dimethoxy-4-(methoxymethyl)benzene;sulfuryl dichloride
CID 87637876
[(2S)-2-(hydroxymethyl)-3-[3-methoxy-4-(4-methylphenyl)sulfonyloxyphenyl]propyl] 4-methylbenzenesulfonate
CID 11203190
2-(3,4-dimethoxyphenyl)-N-methyl-1-(4-methylphenyl)ethanamine
CID 3070941
1-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]-2-methoxybenzene
CID 97291162
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)propan-2-yl methanesulfonate
CID 21192341
N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methylphenyl)propane-2-sulfonamide
CID 42841784
1-[isocyano-(4-methylphenyl)sulfonylmethyl]-2,4-dimethoxy-5-propan-2-ylbenzene
CID 87616052
[2-methoxy-5-[(4-methylphenyl)sulfonylmethyl]phenyl]methanamine
CID 65343771

Frequently Asked Questions

What is the IUPAC name of 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene?
The IUPAC name of 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene (CID 71773573) is 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene.
What is the SMILES notation for 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene?
The canonical SMILES for 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene is [C-]#[N+]C(Cc1ccc(OC)c(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene?
The InChIKey is NUFUGGDTEBWABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-13-5-8-15(9-6-13)24(20,21)18(19-2)12-14-7-10-16(22-3)17(11-14)23-4/h5-11,18H,12H2,1,3-4H3.
What are the key properties of 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene?
4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene has a molecular weight of 345.42 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-isocyano-2-(4-methylphenyl)sulfonylethyl]-1,2-dimethoxybenzene is sourced from PubChem (CID 71773573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).