N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide

C12H16INO2S — CID 125499199

IUPACN-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
SMILESC/C(=C\CNS(=O)(=O)c1ccc(C)cc1)CI
InChIInChI=1S/C12H16INO2S/c1-10-3-5-12(6-4-10)17(15,16)14-8-7-11(2)9-13/h3-7,14H,8-9H2,1-2H3/b11-7+
InChIKeyYUSSSTITZGJMFN-YRNVUSSQSA-N
MW365.24 g/mol
LogP2.65
Rot. Bonds5

About N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide

N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide (PubChem CID 125499199) has the molecular formula C12H16INO2S and a molecular weight of 365.24 g/mol. Its IUPAC name is N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
PubChem CID125499199
Molecular FormulaC12H16INO2S
Molecular Weight365.24 g/mol
Exact Mass364.99
IUPAC NameN-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide
SMILESC/C(=C\CNS(=O)(=O)c1ccc(C)cc1)CI
InChIInChI=1S/C12H16INO2S/c1-10-3-5-12(6-4-10)17(15,16)14-8-7-11(2)9-13/h3-7,14H,8-9H2,1-2H3/b11-7+
InChIKeyYUSSSTITZGJMFN-YRNVUSSQSA-N
XLogP2.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.24
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[(E)-4-[(4-methylphenyl)sulfonylamino]but-2-enyl]benzenesulfonamide
CID 10620659
4-methyl-N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-enyl]benzenesulfonamide
CID 102486955
N-[(2E,6E)-2,6-dimethylocta-2,6-dienyl]-4-methylbenzenesulfonamide
CID 101397381
4-methyl-N-(4-methylhexa-2,3-dienyl)benzenesulfonamide
CID 11277092
N-(hydroxymethyl)-4-methylbenzenesulfonamide;methane
CID 161281270
N-[(E)-hex-2-enyl]-4-methylbenzenesulfonamide
CID 13215821
trimethyl-[[(4-methylphenyl)sulfonylamino]methyl]azanium bromide
CID 123816444
N-(bromomethyl)-4-methylbenzenesulfonamide
CID 20609777
N-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-methoxybenzenesulfonamide
CID 162639468
4-methyl-N-[10-[(4-methylphenyl)sulfonylamino]decyl]benzenesulfonamide
CID 12715316
N-(2-fluoroprop-2-enyl)-4-methylbenzenesulfonamide
CID 16723470
N-[4-[(4-methylphenyl)methylsulfamoyl]phenyl]acetamide
CID 669174

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide (CID 125499199) is N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide is C/C(=C\CNS(=O)(=O)c1ccc(C)cc1)CI.
What is the InChIKey of N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide?
The InChIKey is YUSSSTITZGJMFN-YRNVUSSQSA-N. The full InChI is InChI=1S/C12H16INO2S/c1-10-3-5-12(6-4-10)17(15,16)14-8-7-11(2)9-13/h3-7,14H,8-9H2,1-2H3/b11-7+.
What are the key properties of N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide?
N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide has a molecular weight of 365.24 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-iodo-3-methylbut-2-enyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 125499199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).