3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide

C12H18ClNO3S — CID 61481232

IUPAC3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
SMILESCC(C)(C)CCOc1ccc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C12H18ClNO3S/c1-12(2,3)6-7-17-11-5-4-9(8-10(11)13)18(14,15)16/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16)
InChIKeyAGXFNIVDRJRQHE-UHFFFAOYSA-N
MW291.80 g/mol
LogP2.80
Rot. Bonds4

About 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide

3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide (PubChem CID 61481232) has the molecular formula C12H18ClNO3S and a molecular weight of 291.80 g/mol. Its IUPAC name is 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
PubChem CID61481232
Molecular FormulaC12H18ClNO3S
Molecular Weight291.80 g/mol
Exact Mass291.07
IUPAC Name3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
SMILESCC(C)(C)CCOc1ccc(S(N)(=O)=O)cc1Cl
InChIInChI=1S/C12H18ClNO3S/c1-12(2,3)6-7-17-11-5-4-9(8-10(11)13)18(14,15)16/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16)
InChIKeyAGXFNIVDRJRQHE-UHFFFAOYSA-N
XLogP2.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.80
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2-tert-butylsulfonylethoxy)-3-chlorobenzenesulfonamide
CID 106726844
3-chloro-4-(3-methylbut-3-enoxy)benzenesulfonamide
CID 114473013
3-chloro-4-[3-(2-methoxyethoxy)propoxy]benzenesulfonamide
CID 103410565
tert-butyl 16-(2-chloro-4-sulfamoylphenoxy)hexadecanoate
CID 170650786
2-(3,3-dimethylbutoxy)-5-fluorobenzenesulfonamide
CID 62105180
3-chloro-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]benzenesulfonyl chloride
CID 112588511
3-chloro-4-(2-imidazol-1-ylethoxy)benzenesulfonamide
CID 82921140
3-(2-chloro-4-sulfamoylphenoxy)-N-cyclopropylpropanamide
CID 82921576
2-(2-chloro-4-sulfamoylphenoxy)-N-ethylacetamide
CID 82921286
3-chloro-4-[[(2R,5S)-5-methoxyoxan-2-yl]methoxy]benzenesulfonamide
CID 168857206
3-chloro-4-(3,5-dimethylphenoxy)benzenesulfonamide
CID 61373703
5-bromo-3-chloro-2-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481199

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide?
The IUPAC name of 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide (CID 61481232) is 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide.
What is the SMILES notation for 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide?
The canonical SMILES for 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide is CC(C)(C)CCOc1ccc(S(N)(=O)=O)cc1Cl.
What is the InChIKey of 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide?
The InChIKey is AGXFNIVDRJRQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S/c1-12(2,3)6-7-17-11-5-4-9(8-10(11)13)18(14,15)16/h4-5,8H,6-7H2,1-3H3,(H2,14,15,16).
What are the key properties of 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide?
3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide has a molecular weight of 291.80 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide is sourced from PubChem (CID 61481232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).