3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

C13H20ClNO3S — CID 103835429

IUPAC3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)8-11(16)9-15-19(17,18)12-6-4-5-10(14)7-12/h4-7,11,15-16H,8-9H2,1-3H3
InChIKeyXXFYOCFYLPBBJC-UHFFFAOYSA-N
MW305.83 g/mol
LogP2.42
Rot. Bonds5

About 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide

3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (PubChem CID 103835429) has the molecular formula C13H20ClNO3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
PubChem CID103835429
Molecular FormulaC13H20ClNO3S
Molecular Weight305.83 g/mol
Exact Mass305.09
IUPAC Name3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
SMILESCC(C)(C)CC(O)CNS(=O)(=O)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNO3S/c1-13(2,3)8-11(16)9-15-19(17,18)12-6-4-5-10(14)7-12/h4-7,11,15-16H,8-9H2,1-3H3
InChIKeyXXFYOCFYLPBBJC-UHFFFAOYSA-N
XLogP2.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)-4-methoxybenzenesulfonamide
CID 103835507
N-(2-bromopropyl)-3-chlorobenzenesulfonamide
CID 114295767
N-(2-hydroxy-4,4-dimethylpentyl)-3,5-dimethylbenzenesulfonamide
CID 107155364
3,5-difluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835521
methyl 3-[(3-chlorophenyl)sulfonylamino]-2-iodopropanoate
CID 103493655
4-(bromomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107155426
3-chloro-N-(2-cyclopentyl-2-hydroxyethyl)benzenesulfonamide
CID 75469633
methyl 2-bromo-3-[(3-chlorophenyl)sulfonylamino]propanoate
CID 103493751
3-chloro-N-[2-(2-hydroxyethyl)pentyl]benzenesulfonamide
CID 103836329
3-chloro-N-[2-(dimethylamino)-2-phenylethyl]benzenesulfonamide
CID 44903192
2-amino-3-fluoro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 107150701

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The IUPAC name of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide (CID 103835429) is 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The canonical SMILES for 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is CC(C)(C)CC(O)CNS(=O)(=O)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
The InChIKey is XXFYOCFYLPBBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S/c1-13(2,3)8-11(16)9-15-19(17,18)12-6-4-5-10(14)7-12/h4-7,11,15-16H,8-9H2,1-3H3.
What are the key properties of 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide?
3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide has a molecular weight of 305.83 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide is sourced from PubChem (CID 103835429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).