3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid

C9H10Br2N2O4S — CID 18546708

IUPAC3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1NC(=O)C(Br)CBr
InChIInChI=1S/C9H10Br2N2O4S/c10-4-6(11)9(14)13-8-2-1-5(3-7(8)12)18(15,16)17/h1-3,6H,4,12H2,(H,13,14)(H,15,16,17)
InChIKeyDGDLFWUTAIYLCU-UHFFFAOYSA-N
MW402.06 g/mol
LogP1.61
Rot. Bonds4

About 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid

3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid (PubChem CID 18546708) has the molecular formula C9H10Br2N2O4S and a molecular weight of 402.06 g/mol. Its IUPAC name is 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid
PubChem CID18546708
Molecular FormulaC9H10Br2N2O4S
Molecular Weight402.06 g/mol
Exact Mass399.87
IUPAC Name3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid
SMILESNc1cc(S(=O)(=O)O)ccc1NC(=O)C(Br)CBr
InChIInChI=1S/C9H10Br2N2O4S/c10-4-6(11)9(14)13-8-2-1-5(3-7(8)12)18(15,16)17/h1-3,6H,4,12H2,(H,13,14)(H,15,16,17)
InChIKeyDGDLFWUTAIYLCU-UHFFFAOYSA-N
XLogP1.61
TPSA109.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.06
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(2-amino-4-sulfophenyl)hydrazinyl]benzenesulfonic acid
CID 2749936
4-amino-3-(hydrazinecarbonyl)benzenesulfonic acid
CID 131492484
4-(2-ethylbutanoylamino)-3-methylbenzenesulfonic acid
CID 72947233
4-amino-3-bromobenzenesulfonic acid
CID 18398323
potassium 2-amino-5-sulfobenzoate
CID 101305590
2-aminobenzene-1,4-disulfonic acid;4-aminobenzene-1,3-disulfonic acid
CID 88725351
3-amino-4-propan-2-ylbenzenesulfonic acid
CID 139685874
3-amino-4-(2-methylpropoxy)benzenesulfonic acid
CID 21223116
2-(2-amino-5-sulfophenyl)-2-oxoacetic acid
CID 15250315
N-(2-amino-4-fluorophenyl)-2-(3-methylbutan-2-ylsulfonyl)propanamide
CID 107751528
ethane;5-(2-methylpropanoylamino)naphthalene-2-sulfonic acid
CID 163232972
(2R)-N-(2-amino-4-methylphenyl)-2-methylbutanamide
CID 40788863

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid?
The IUPAC name of 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid (CID 18546708) is 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid.
What is the SMILES notation for 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid?
The canonical SMILES for 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid is Nc1cc(S(=O)(=O)O)ccc1NC(=O)C(Br)CBr.
What is the InChIKey of 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid?
The InChIKey is DGDLFWUTAIYLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O4S/c10-4-6(11)9(14)13-8-2-1-5(3-7(8)12)18(15,16)17/h1-3,6H,4,12H2,(H,13,14)(H,15,16,17).
What are the key properties of 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid?
3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid has a molecular weight of 402.06 g/mol, XLogP of 1.61, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(2,3-dibromopropanoylamino)benzenesulfonic acid is sourced from PubChem (CID 18546708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).