2,5-bis(3-bromopropanoylamino)benzenesulfonic acid

C12H14Br2N2O5S — CID 20688338

IUPAC2,5-bis(3-bromopropanoylamino)benzenesulfonic acid
SMILESO=C(CCBr)Nc1ccc(NC(=O)CCBr)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H14Br2N2O5S/c13-5-3-11(17)15-8-1-2-9(16-12(18)4-6-14)10(7-8)22(19,20)21/h1-2,7H,3-6H2,(H,15,17)(H,16,18)(H,19,20,21)
InChIKeyAQMGJNFUXUJJQY-UHFFFAOYSA-N
MW458.13 g/mol
LogP2.38
Rot. Bonds7

About 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid

2,5-bis(3-bromopropanoylamino)benzenesulfonic acid (PubChem CID 20688338) has the molecular formula C12H14Br2N2O5S and a molecular weight of 458.13 g/mol. Its IUPAC name is 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid.

Molecular Properties

Compound Name2,5-bis(3-bromopropanoylamino)benzenesulfonic acid
PubChem CID20688338
Molecular FormulaC12H14Br2N2O5S
Molecular Weight458.13 g/mol
Exact Mass455.90
IUPAC Name2,5-bis(3-bromopropanoylamino)benzenesulfonic acid
SMILESO=C(CCBr)Nc1ccc(NC(=O)CCBr)c(S(=O)(=O)O)c1
InChIInChI=1S/C12H14Br2N2O5S/c13-5-3-11(17)15-8-1-2-9(16-12(18)4-6-14)10(7-8)22(19,20)21/h1-2,7H,3-6H2,(H,15,17)(H,16,18)(H,19,20,21)
InChIKeyAQMGJNFUXUJJQY-UHFFFAOYSA-N
XLogP2.38
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.13
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[4-[[4-(3-bromopropanoylamino)phenyl]methyl]phenyl]propanamide
CID 139955588
3-bromo-N-[4-(ethylsulfonylamino)phenyl]propanamide
CID 113385211
5-[(2-sulfanylacetyl)amino]-2-[2-[4-[(2-sulfanylacetyl)amino]-2-sulfophenyl]ethynyl]benzenesulfonic acid
CID 118797866
N-(3-acetamidophenyl)-3-bromopropanamide
CID 115571578
3-bromo-N-(4-chloro-3-methylphenyl)propanamide
CID 82110631
3-bromo-N-[4-(2-phenylethyl)phenyl]propanamide
CID 71583388
3-bromo-N-(3,5-dibromophenyl)propanamide
CID 164647676
(2S)-2-amino-5-(4-hydroxy-3-sulfoanilino)-5-oxopentanoic acid
CID 123936352
2-[(2-sulfanylacetyl)amino]-5-[[4-[(2-sulfanylacetyl)amino]-3-sulfophenyl]diazenyl]benzenesulfonic acid
CID 56940697
3-bromo-N-(4-bromo-2-methylphenyl)propanamide
CID 115571608
5-bromo-N-[3-(dimethylsulfamoyl)-4-methylphenyl]pentanamide
CID 103601676
3-bromo-N-(3,5-dichlorophenyl)propanamide
CID 112698581

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid?
The IUPAC name of 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid (CID 20688338) is 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid.
What is the SMILES notation for 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid?
The canonical SMILES for 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid is O=C(CCBr)Nc1ccc(NC(=O)CCBr)c(S(=O)(=O)O)c1.
What is the InChIKey of 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid?
The InChIKey is AQMGJNFUXUJJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Br2N2O5S/c13-5-3-11(17)15-8-1-2-9(16-12(18)4-6-14)10(7-8)22(19,20)21/h1-2,7H,3-6H2,(H,15,17)(H,16,18)(H,19,20,21).
What are the key properties of 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid?
2,5-bis(3-bromopropanoylamino)benzenesulfonic acid has a molecular weight of 458.13 g/mol, XLogP of 2.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(3-bromopropanoylamino)benzenesulfonic acid is sourced from PubChem (CID 20688338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).