1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene

C17H17NO2S — CID 87616158

IUPAC1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO2S/c1-4-14-7-9-15(10-8-14)17(18-3)21(19,20)16-11-5-13(2)6-12-16/h5-12,17H,4H2,1-2H3
InChIKeyUSCPUVDSXRLPGU-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.95
Rot. Bonds4

About 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene

1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene (PubChem CID 87616158) has the molecular formula C17H17NO2S and a molecular weight of 299.40 g/mol. Its IUPAC name is 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene.

Molecular Properties

Compound Name1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
PubChem CID87616158
Molecular FormulaC17H17NO2S
Molecular Weight299.40 g/mol
Exact Mass299.10
IUPAC Name1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
SMILES[C-]#[N+]C(c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H17NO2S/c1-4-14-7-9-15(10-8-14)17(18-3)21(19,20)16-11-5-13(2)6-12-16/h5-12,17H,4H2,1-2H3
InChIKeyUSCPUVDSXRLPGU-UHFFFAOYSA-N
XLogP3.95
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-(4-chlorophenyl)-isocyanomethyl]sulfonyl-4-methylbenzene
CID 98043289
1-[isocyano-[4-(trifluoromethoxy)phenyl]methyl]sulfonyl-4-methylbenzene
CID 140743576
1,2-dibromo-4-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 99643688
1,2-dichloro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 46738240
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
2-chloro-1-fluoro-4-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 23076687
3-[isocyano-(4-methylphenyl)sulfonylmethyl]pyridine
CID 52987637
1-chloro-2-[(R)-isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 97291138
N'-(4-ethylphenyl)sulfonyl-4-methylbenzenesulfonohydrazide
CID 9235680
[(4-fluorophenyl)-(4-methylphenyl)sulfonylmethyl]-methylidyneazanium
CID 22901544
1-[2-(4-chlorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524026
1-[2-(4-fluorophenyl)-1-isocyanoethyl]sulfonyl-4-methylbenzene
CID 66524008

Frequently Asked Questions

What is the IUPAC name of 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
The IUPAC name of 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene (CID 87616158) is 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene.
What is the SMILES notation for 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
The canonical SMILES for 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene is [C-]#[N+]C(c1ccc(CC)cc1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
The InChIKey is USCPUVDSXRLPGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO2S/c1-4-14-7-9-15(10-8-14)17(18-3)21(19,20)16-11-5-13(2)6-12-16/h5-12,17H,4H2,1-2H3.
What are the key properties of 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene?
1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene has a molecular weight of 299.40 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-ethylphenyl)-isocyanomethyl]sulfonyl-4-methylbenzene is sourced from PubChem (CID 87616158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).