phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate

C16H18BrNO3S — CID 32673866

IUPACphenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate
SMILESCN(CCS(=O)(=O)Oc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C16H18BrNO3S/c1-18(13-14-7-5-6-10-16(14)17)11-12-22(19,20)21-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyKPIPUORMKOATPQ-UHFFFAOYSA-N
MW384.30 g/mol
LogP3.29
Rot. Bonds7

About phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate

phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate (PubChem CID 32673866) has the molecular formula C16H18BrNO3S and a molecular weight of 384.30 g/mol. Its IUPAC name is phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate.

Molecular Properties

Compound Namephenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate
PubChem CID32673866
Molecular FormulaC16H18BrNO3S
Molecular Weight384.30 g/mol
Exact Mass383.02
IUPAC Namephenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate
SMILESCN(CCS(=O)(=O)Oc1ccccc1)Cc1ccccc1Br
InChIInChI=1S/C16H18BrNO3S/c1-18(13-14-7-5-6-10-16(14)17)11-12-22(19,20)21-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyKPIPUORMKOATPQ-UHFFFAOYSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.30
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate?
The IUPAC name of phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate (CID 32673866) is phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate.
What is the SMILES notation for phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate?
The canonical SMILES for phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate is CN(CCS(=O)(=O)Oc1ccccc1)Cc1ccccc1Br.
What is the InChIKey of phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate?
The InChIKey is KPIPUORMKOATPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3S/c1-18(13-14-7-5-6-10-16(14)17)11-12-22(19,20)21-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3.
What are the key properties of phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate?
phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate has a molecular weight of 384.30 g/mol, XLogP of 3.29, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-[(2-bromophenyl)methyl-methylamino]ethanesulfonate is sourced from PubChem (CID 32673866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).