[2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate

C10H13BrN2O5S — CID 90117434

IUPAC[2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate
SMILESCNC(COC(=O)O)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C10H13BrN2O5S/c1-12-9(6-18-10(14)15)13-19(16,17)8-5-3-2-4-7(8)11/h2-5,9,12-13H,6H2,1H3,(H,14,15)
InChIKeyPDAQBKMIDBACSH-UHFFFAOYSA-N
MW353.19 g/mol
LogP0.97
Rot. Bonds6

About [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate

[2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate (PubChem CID 90117434) has the molecular formula C10H13BrN2O5S and a molecular weight of 353.19 g/mol. Its IUPAC name is [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate.

Molecular Properties

Compound Name[2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate
PubChem CID90117434
Molecular FormulaC10H13BrN2O5S
Molecular Weight353.19 g/mol
Exact Mass351.97
IUPAC Name[2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate
SMILESCNC(COC(=O)O)NS(=O)(=O)c1ccccc1Br
InChIInChI=1S/C10H13BrN2O5S/c1-12-9(6-18-10(14)15)13-19(16,17)8-5-3-2-4-7(8)11/h2-5,9,12-13H,6H2,1H3,(H,14,15)
InChIKeyPDAQBKMIDBACSH-UHFFFAOYSA-N
XLogP0.97
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.19
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate?
The IUPAC name of [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate (CID 90117434) is [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate.
What is the SMILES notation for [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate?
The canonical SMILES for [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate is CNC(COC(=O)O)NS(=O)(=O)c1ccccc1Br.
What is the InChIKey of [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate?
The InChIKey is PDAQBKMIDBACSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrN2O5S/c1-12-9(6-18-10(14)15)13-19(16,17)8-5-3-2-4-7(8)11/h2-5,9,12-13H,6H2,1H3,(H,14,15).
What are the key properties of [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate?
[2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate has a molecular weight of 353.19 g/mol, XLogP of 0.97, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-bromophenyl)sulfonylamino]-2-(methylamino)ethyl] hydrogen carbonate is sourced from PubChem (CID 90117434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).