2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol

C11H15Br2NO3S — CID 107740696

IUPAC2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
SMILESCS(=O)(=O)CCCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H15Br2NO3S/c1-18(16,17)4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3
InChIKeyZWMBUMKFBSZVMA-UHFFFAOYSA-N
MW401.12 g/mol
LogP2.44
Rot. Bonds6

About 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol

2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol (PubChem CID 107740696) has the molecular formula C11H15Br2NO3S and a molecular weight of 401.12 g/mol. Its IUPAC name is 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol.

Molecular Properties

Compound Name2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
PubChem CID107740696
Molecular FormulaC11H15Br2NO3S
Molecular Weight401.12 g/mol
Exact Mass398.91
IUPAC Name2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol
SMILESCS(=O)(=O)CCCNCc1cc(Br)c(O)c(Br)c1
InChIInChI=1S/C11H15Br2NO3S/c1-18(16,17)4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3
InChIKeyZWMBUMKFBSZVMA-UHFFFAOYSA-N
XLogP2.44
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.12
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,6-difluoro-4-[(3-methylsulfonylpropylamino)methyl]phenol
CID 79831222
N-[(3-bromo-4-fluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905810
2,6-dibromo-4-[(3-methylsulfanylpropylamino)methyl]phenol
CID 107740808
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 61020534
2,6-dibromo-4-[(3-propan-2-yloxypropylamino)methyl]phenol
CID 113218805
N-[(5-bromo-3-pyridinyl)methyl]-3-methylsulfonylpropan-1-amine
CID 104796774
3-methylsulfonyl-N-(naphthalen-2-ylmethyl)propan-1-amine
CID 54905759
2,6-dibromo-4-[[[(E)-pent-3-enyl]amino]methyl]phenol
CID 107741061
2,6-dibromo-4-[[(4-bromophenyl)methylamino]methyl]phenol
CID 107740485
3-[(3,5-difluoro-4-hydroxyphenyl)methylamino]propane-1-sulfonamide
CID 79892122
N-[(3,4-difluorophenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54906046
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol?
The IUPAC name of 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol (CID 107740696) is 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol.
What is the SMILES notation for 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol?
The canonical SMILES for 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol is CS(=O)(=O)CCCNCc1cc(Br)c(O)c(Br)c1.
What is the InChIKey of 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol?
The InChIKey is ZWMBUMKFBSZVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15Br2NO3S/c1-18(16,17)4-2-3-14-7-8-5-9(12)11(15)10(13)6-8/h5-6,14-15H,2-4,7H2,1H3.
What are the key properties of 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol?
2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol has a molecular weight of 401.12 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-[(3-methylsulfonylpropylamino)methyl]phenol is sourced from PubChem (CID 107740696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).