2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide

C14H23NO3S — CID 65012531

IUPAC2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCc1cccc(OCC(CS(N)(=O)=O)C(C)C)c1C
InChIInChI=1S/C14H23NO3S/c1-10(2)13(9-19(15,16)17)8-18-14-7-5-6-11(3)12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H2,15,16,17)
InChIKeyNSISQGPGTDXXDC-UHFFFAOYSA-N
MW285.41 g/mol
LogP2.24
Rot. Bonds6

About 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide

2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 65012531) has the molecular formula C14H23NO3S and a molecular weight of 285.41 g/mol. Its IUPAC name is 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
PubChem CID65012531
Molecular FormulaC14H23NO3S
Molecular Weight285.41 g/mol
Exact Mass285.14
IUPAC Name2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCc1cccc(OCC(CS(N)(=O)=O)C(C)C)c1C
InChIInChI=1S/C14H23NO3S/c1-10(2)13(9-19(15,16)17)8-18-14-7-5-6-11(3)12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H2,15,16,17)
InChIKeyNSISQGPGTDXXDC-UHFFFAOYSA-N
XLogP2.24
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.41
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012785
methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
CID 65011800
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65011633
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012378
2-[(2,3-dimethylphenoxy)methyl]-2-ethylbutane-1-sulfonamide
CID 65003591
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
3-methyl-2-[(2-methylphenoxy)methyl]butan-1-amine
CID 117242351
1-[2-(bromomethyl)-3,3-dimethylbutoxy]-2,3-dimethylbenzene
CID 65014456
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
1-(2,2-dimethoxyethoxy)-2,3-dimethylbenzene
CID 4198790
3-(2,3-dimethylphenoxy)-2-methylpropanenitrile
CID 43367428
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide (CID 65012531) is 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide is Cc1cccc(OCC(CS(N)(=O)=O)C(C)C)c1C.
What is the InChIKey of 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is NSISQGPGTDXXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO3S/c1-10(2)13(9-19(15,16)17)8-18-14-7-5-6-11(3)12(14)4/h5-7,10,13H,8-9H2,1-4H3,(H2,15,16,17).
What are the key properties of 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide?
2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 285.41 g/mol, XLogP of 2.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 65012531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).