2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide

C12H18BrNO3S — CID 65013265

IUPAC2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1ccc(Br)cc1)CS(N)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-2-3-10(9-18(14,15)16)8-17-12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H2,14,15,16)
InChIKeyFIGPHGMVXCKWTK-UHFFFAOYSA-N
MW336.25 g/mol
LogP2.53
Rot. Bonds7

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

2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide (PubChem CID 65013265) has the molecular formula C12H18BrNO3S and a molecular weight of 336.25 g/mol. Its IUPAC name is 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide.

Molecular Properties

Compound Name2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
PubChem CID65013265
Molecular FormulaC12H18BrNO3S
Molecular Weight336.25 g/mol
Exact Mass335.02
IUPAC Name2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide
SMILESCCCC(COc1ccc(Br)cc1)CS(N)(=O)=O
InChIInChI=1S/C12H18BrNO3S/c1-2-3-10(9-18(14,15)16)8-17-12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H2,14,15,16)
InChIKeyFIGPHGMVXCKWTK-UHFFFAOYSA-N
XLogP2.53
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.25
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-chlorophenoxy)methyl]pentane-1-sulfonamide
CID 65012504
2-[(4-fluorophenoxy)methyl]pentane-1-sulfonamide
CID 65012609
2-[(4-bromophenyl)methoxymethyl]pentane-1-sulfonamide
CID 82827167
2-[(5-bromo-3-pyridinyl)oxymethyl]pentane-1-sulfonamide
CID 65013023
1-bromo-4-[2-(bromomethyl)pentoxy]benzene
CID 65010976
2-[(2-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012608
2-[(2-bromo-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012663
2-[(4-ethylphenoxy)methyl]pentane-1-sulfonyl chloride
CID 65012648
2-(phenoxymethyl)pentane-1-sulfonyl chloride
CID 65012905
2-[(2,4,5-trichlorophenoxy)methyl]pentane-1-sulfonamide
CID 65013064
2-[(2-methoxy-4-methylphenoxy)methyl]pentane-1-sulfonamide
CID 65012969
2-(phenylmethoxymethyl)pentane-1-sulfonamide
CID 65013117

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide?
The IUPAC name of 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide (CID 65013265) is 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide.
What is the SMILES notation for 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide?
The canonical SMILES for 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide is CCCC(COc1ccc(Br)cc1)CS(N)(=O)=O.
What is the InChIKey of 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide?
The InChIKey is FIGPHGMVXCKWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3S/c1-2-3-10(9-18(14,15)16)8-17-12-6-4-11(13)5-7-12/h4-7,10H,2-3,8-9H2,1H3,(H2,14,15,16).
What are the key properties of 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide?
2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide has a molecular weight of 336.25 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenoxy)methyl]pentane-1-sulfonamide is sourced from PubChem (CID 65013265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).