4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

C11H12INO2S — CID 25044697

IUPAC4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C11H12INO2S/c1-4-11(2,3)13-16(14,15)10-7-5-9(12)6-8-10/h1,5-8,13H,2-3H3
InChIKeyXZORYNVTLUCZIO-UHFFFAOYSA-N
MW349.19 g/mol
LogP1.98
Rot. Bonds3

About 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide

4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (PubChem CID 25044697) has the molecular formula C11H12INO2S and a molecular weight of 349.19 g/mol. Its IUPAC name is 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
PubChem CID25044697
Molecular FormulaC11H12INO2S
Molecular Weight349.19 g/mol
Exact Mass348.96
IUPAC Name4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
SMILESC#CC(C)(C)NS(=O)(=O)c1ccc(I)cc1
InChIInChI=1S/C11H12INO2S/c1-4-11(2,3)13-16(14,15)10-7-5-9(12)6-8-10/h1,5-8,13H,2-3H3
InChIKeyXZORYNVTLUCZIO-UHFFFAOYSA-N
XLogP1.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.19
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methylbut-3-yn-2-yl)-4-[4-(trifluoromethyl)phenyl]benzenesulfonamide
CID 86645350
2-fluoro-4-(2-methylbut-3-yn-2-ylsulfamoyl)benzoic acid
CID 114284588
2-amino-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 63999104
N-[4-[4-(2-methylbut-3-yn-2-ylsulfamoyl)phenyl]phenyl]benzamide
CID 86645354
4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
4-fluoro-3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitrobenzenesulfonamide
CID 115421983
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
4-iodo-N-[2-[(4-iodophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820100
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
2-[(4-iodophenyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 43468127
N-(2-chlorophenyl)-4-iodobenzenesulfonamide
CID 47154415
2-amino-4-methoxy-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide
CID 63998092

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The IUPAC name of 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide (CID 25044697) is 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The canonical SMILES for 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is C#CC(C)(C)NS(=O)(=O)c1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
The InChIKey is XZORYNVTLUCZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12INO2S/c1-4-11(2,3)13-16(14,15)10-7-5-9(12)6-8-10/h1,5-8,13H,2-3H3.
What are the key properties of 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide?
4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide has a molecular weight of 349.19 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-(2-methylbut-3-yn-2-yl)benzenesulfonamide is sourced from PubChem (CID 25044697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).