4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide

C12H14Br2N2O4S — CID 1125524

IUPAC4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESNc1c(Br)cc(S(=O)(=O)N(C[C@@H]2CO2)C[C@@H]2CO2)cc1Br
InChIInChI=1S/C12H14Br2N2O4S/c13-10-1-9(2-11(14)12(10)15)21(17,18)16(3-7-5-19-7)4-8-6-20-8/h1-2,7-8H,3-6,15H2/t7-,8-/m1/s1
InChIKeyWNHUKSCLSZCIGE-HTQZYQBOSA-N
MW442.13 g/mol
LogP1.58
Rot. Bonds6

About 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide

4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide (PubChem CID 1125524) has the molecular formula C12H14Br2N2O4S and a molecular weight of 442.13 g/mol. Its IUPAC name is 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
PubChem CID1125524
Molecular FormulaC12H14Br2N2O4S
Molecular Weight442.13 g/mol
Exact Mass439.90
IUPAC Name4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide
SMILESNc1c(Br)cc(S(=O)(=O)N(C[C@@H]2CO2)C[C@@H]2CO2)cc1Br
InChIInChI=1S/C12H14Br2N2O4S/c13-10-1-9(2-11(14)12(10)15)21(17,18)16(3-7-5-19-7)4-8-6-20-8/h1-2,7-8H,3-6,15H2/t7-,8-/m1/s1
InChIKeyWNHUKSCLSZCIGE-HTQZYQBOSA-N
XLogP1.58
TPSA88.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.13
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide (CID 1125524) is 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide is Nc1c(Br)cc(S(=O)(=O)N(C[C@@H]2CO2)C[C@@H]2CO2)cc1Br.
What is the InChIKey of 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
The InChIKey is WNHUKSCLSZCIGE-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H14Br2N2O4S/c13-10-1-9(2-11(14)12(10)15)21(17,18)16(3-7-5-19-7)4-8-6-20-8/h1-2,7-8H,3-6,15H2/t7-,8-/m1/s1.
What are the key properties of 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide?
4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide has a molecular weight of 442.13 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3,5-dibromo-N,N-bis[[(2R)-oxiran-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 1125524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).