2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide

C12H17BrClNO3S — CID 65012378

IUPAC2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1cc(Br)ccc1Cl)CS(N)(=O)=O
InChIInChI=1S/C12H17BrClNO3S/c1-8(2)9(7-19(15,16)17)6-18-12-5-10(13)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyNBKJNBSWSVWDOH-UHFFFAOYSA-N
MW370.70 g/mol
LogP3.04
Rot. Bonds6

About 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide

2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide (PubChem CID 65012378) has the molecular formula C12H17BrClNO3S and a molecular weight of 370.70 g/mol. Its IUPAC name is 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide.

Molecular Properties

Compound Name2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
PubChem CID65012378
Molecular FormulaC12H17BrClNO3S
Molecular Weight370.70 g/mol
Exact Mass368.98
IUPAC Name2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
SMILESCC(C)C(COc1cc(Br)ccc1Cl)CS(N)(=O)=O
InChIInChI=1S/C12H17BrClNO3S/c1-8(2)9(7-19(15,16)17)6-18-12-5-10(13)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17)
InChIKeyNBKJNBSWSVWDOH-UHFFFAOYSA-N
XLogP3.04
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.70
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012785
4-bromo-2-[2-(bromomethyl)-3-methylbutoxy]-1-chlorobenzene
CID 65011888
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65011633
2-[(5-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 114677154
2-[(4-bromo-2-fluorophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012781
3-(5-bromo-2-methylphenoxy)-2-methylpropane-1-sulfonamide
CID 107286864
2-[(2,3-dimethylphenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 65012531
2-[(2-bromo-5-nitrophenoxy)methyl]-3-methylbutane-1-sulfonamide
CID 103013091
2-[(2-bromophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65013184
4-bromo-1-chloro-2-(3-ethylsulfonylpropoxy)benzene
CID 65092693
2-[2-(bromomethyl)-3-methylbutoxy]-1-chloro-4-methylbenzene
CID 65012174
methyl 2-[3-methyl-2-(sulfamoylmethyl)butoxy]benzoate
CID 65011800

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The IUPAC name of 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide (CID 65012378) is 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide.
What is the SMILES notation for 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The canonical SMILES for 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide is CC(C)C(COc1cc(Br)ccc1Cl)CS(N)(=O)=O.
What is the InChIKey of 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
The InChIKey is NBKJNBSWSVWDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO3S/c1-8(2)9(7-19(15,16)17)6-18-12-5-10(13)3-4-11(12)14/h3-5,8-9H,6-7H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide?
2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide has a molecular weight of 370.70 g/mol, XLogP of 3.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-chlorophenoxy)methyl]-3-methylbutane-1-sulfonamide is sourced from PubChem (CID 65012378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).