2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide

C14H22BrNO4S — CID 104708677

IUPAC2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCOc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO4S/c1-14(2,3)10(9-21(16,17)18)8-20-13-6-5-11(19-4)7-12(13)15/h5-7,10H,8-9H2,1-4H3,(H2,16,17,18)
InChIKeySEYBOGUNNBZINQ-UHFFFAOYSA-N
MW380.30 g/mol
LogP2.79
Rot. Bonds6

About 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide

2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide (PubChem CID 104708677) has the molecular formula C14H22BrNO4S and a molecular weight of 380.30 g/mol. Its IUPAC name is 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
PubChem CID104708677
Molecular FormulaC14H22BrNO4S
Molecular Weight380.30 g/mol
Exact Mass379.05
IUPAC Name2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
SMILESCOc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO4S/c1-14(2,3)10(9-21(16,17)18)8-20-13-6-5-11(19-4)7-12(13)15/h5-7,10H,8-9H2,1-4H3,(H2,16,17,18)
InChIKeySEYBOGUNNBZINQ-UHFFFAOYSA-N
XLogP2.79
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.30
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromo-2-methylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015193
3,3-dimethyl-2-[(4-methylphenoxy)methyl]butane-1-sulfonamide
CID 65015475
2-(2-bromo-4-methoxyphenoxy)ethanesulfonamide
CID 104708667
2-[(3-methoxyphenyl)methoxymethyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015424
2-[(2-ethylphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015190
2-[(2-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015618
3,3-dimethyl-2-[(4-propylphenoxy)methyl]butane-1-sulfonamide
CID 65015481
2-amino-3-(2-bromo-4-methoxyphenoxy)propanamide
CID 104706367
2-[(3-fluorophenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide
CID 65015281
3,3-dimethyl-2-[(2-nitrophenoxy)methyl]butane-1-sulfonamide
CID 65015232
5-(2-bromo-4-methoxyphenoxy)-3-methylpentane-1-sulfonamide
CID 104708673
2-bromo-4-methoxy-1-(2-methylsulfonylethoxy)benzene
CID 104707500

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The IUPAC name of 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide (CID 104708677) is 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The canonical SMILES for 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide is COc1ccc(OCC(CS(N)(=O)=O)C(C)(C)C)c(Br)c1.
What is the InChIKey of 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
The InChIKey is SEYBOGUNNBZINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO4S/c1-14(2,3)10(9-21(16,17)18)8-20-13-6-5-11(19-4)7-12(13)15/h5-7,10H,8-9H2,1-4H3,(H2,16,17,18).
What are the key properties of 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide?
2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide has a molecular weight of 380.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methoxyphenoxy)methyl]-3,3-dimethylbutane-1-sulfonamide is sourced from PubChem (CID 104708677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).