4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide

C15H16Br2N2O3S — CID 118736324

IUPAC4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C15H16Br2N2O3S/c16-12-7-11(15(20)14(17)8-12)9-19-6-5-10-1-3-13(4-2-10)23(18,21)22/h1-4,7-8,19-20H,5-6,9H2,(H2,18,21,22)
InChIKeyKRMXVIYRZHGNAJ-UHFFFAOYSA-N
MW464.18 g/mol
LogP2.90
Rot. Bonds6

About 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide

4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide (PubChem CID 118736324) has the molecular formula C15H16Br2N2O3S and a molecular weight of 464.18 g/mol. Its IUPAC name is 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
PubChem CID118736324
Molecular FormulaC15H16Br2N2O3S
Molecular Weight464.18 g/mol
Exact Mass461.92
IUPAC Name4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCNCc2cc(Br)cc(Br)c2O)cc1
InChIInChI=1S/C15H16Br2N2O3S/c16-12-7-11(15(20)14(17)8-12)9-19-6-5-10-1-3-13(4-2-10)23(18,21)22/h1-4,7-8,19-20H,5-6,9H2,(H2,18,21,22)
InChIKeyKRMXVIYRZHGNAJ-UHFFFAOYSA-N
XLogP2.90
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.18
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide (CID 118736324) is 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCNCc2cc(Br)cc(Br)c2O)cc1.
What is the InChIKey of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide?
The InChIKey is KRMXVIYRZHGNAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O3S/c16-12-7-11(15(20)14(17)8-12)9-19-6-5-10-1-3-13(4-2-10)23(18,21)22/h1-4,7-8,19-20H,5-6,9H2,(H2,18,21,22).
What are the key properties of 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide?
4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide has a molecular weight of 464.18 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(3,5-dibromo-2-hydroxyphenyl)methylamino]ethyl]benzenesulfonamide is sourced from PubChem (CID 118736324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).