3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide

C14H23NO3S — CID 65015475

IUPAC3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
SMILESCc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)cc1
InChIInChI=1S/C14H23NO3S/c1-11-5-7-13(8-6-11)18-9-12(14(2,3)4)10-19(15,16)17/h5-8,12H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyBEFCNOZUVPIYNA-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.32
Rot. Bonds5

About 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide

3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide (PubChem CID 65015475) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide.

Molecular Properties

Compound Name3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
PubChem CID65015475
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
SMILESCc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)cc1
InChIInChI=1S/C14H23NO3S/c1-11-5-7-13(8-6-11)18-9-12(14(2,3)4)10-19(15,16)17/h5-8,12H,9-10H2,1-4H3,(H2,15,16,17)
InChIKeyBEFCNOZUVPIYNA-UHFFFAOYSA-N
XLogP2.32
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonyl chloride
CID 65015545
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 104708677
3,3-dimethyl-2-[(1-methylpyrazol-4-yl)oxymethyl]butane-1-sulfonamide
CID 116793917
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
2-[(4-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 65015202
(2S)-3-methyl-1-(4-methylphenoxy)butan-2-amine
CID 39109844
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
CID 65015232
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-3,5-dimethylbenzene
CID 65014860
1-(4-tert-butylphenyl)-2-(4-methylphenoxy)ethanamine
CID 43106889
2-[(4-chloro-3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonyl chloride
CID 82726566
1-methyl-4-[(2S)-2,4,4-trimethylpentoxy]benzene
CID 90455432

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide?
The IUPAC name of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide (CID 65015475) is 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide.
What is the SMILES notation for 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide?
The canonical SMILES for 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide is Cc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)cc1.
What is the InChIKey of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide?
The InChIKey is BEFCNOZUVPIYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-11-5-7-13(8-6-11)18-9-12(14(2,3)4)10-19(15,16)17/h5-8,12H,9-10H2,1-4H3,(H2,15,16,17).
What are the key properties of 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide?
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide has a molecular weight of 285.41 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide is sourced from PubChem (CID 65015475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).