2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide

C13H20BrNO3S — CID 65012663

IUPAC2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1ccc(C)cc1Br)CS(N)(=O)=O
InChIInChI=1S/C13H20BrNO3S/c1-3-4-11(9-19(15,16)17)8-18-13-6-5-10(2)7-12(13)14/h5-7,11H,3-4,8-9H2,1-2H3,(H2,15,16,17)
InChIKeyGPRTXNMSVGSFPU-UHFFFAOYSA-N
MW350.28 g/mol
LogP2.84
Rot. Bonds7

About 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide

2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide (PubChem CID 65012663) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide.

Molecular Properties

Compound Name2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
PubChem CID65012663
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1ccc(C)cc1Br)CS(N)(=O)=O
InChIInChI=1S/C13H20BrNO3S/c1-3-4-11(9-19(15,16)17)8-18-13-6-5-10(2)7-12(13)14/h5-7,11H,3-4,8-9H2,1-2H3,(H2,15,16,17)
InChIKeyGPRTXNMSVGSFPU-UHFFFAOYSA-N
XLogP2.84
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-methoxy-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012969
2-[(4-methyl-2-nitrophenoxy)methyl]pentane-1-sulfonamide
CID 65013123
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
2-[(2-chloro-4-methylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013058
2-[(2-bromo-4-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013154
2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
CID 65013265
2-[(4-bromo-2-chlorophenoxy)methyl]pentane-1-sulfonyl chloride
CID 65013258
2-[(4-chlorophenoxy)methyl]pentane-1-sulfonamide
CID 65012504
2-[(5-bromo-3-pyridinyl)oxymethyl]pentane-1-sulfonamide
CID 65013023
2-(quinolin-8-yloxymethyl)pentane-1-sulfonamide
CID 65012972
2-bromo-4-methyl-1-propoxybenzene
CID 21057754

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide?
The IUPAC name of 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide (CID 65012663) is 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide.
What is the SMILES notation for 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide?
The canonical SMILES for 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide is CCCC(COc1ccc(C)cc1Br)CS(N)(=O)=O.
What is the InChIKey of 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide?
The InChIKey is GPRTXNMSVGSFPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-3-4-11(9-19(15,16)17)8-18-13-6-5-10(2)7-12(13)14/h5-7,11H,3-4,8-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide?
2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide has a molecular weight of 350.28 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide is sourced from PubChem (CID 65012663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).