5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid

C12H13BrINO5S — CID 18919380

IUPAC5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid
SMILESCCC(=O)N(C(=O)CC)c1c(I)cc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C12H13BrINO5S/c1-3-10(16)15(11(17)4-2)12-8(14)5-7(13)6-9(12)21(18,19)20/h5-6H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyMBQQNRDQKLRJHO-UHFFFAOYSA-N
MW490.11 g/mol
LogP2.98
Rot. Bonds4

About 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid

5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid (PubChem CID 18919380) has the molecular formula C12H13BrINO5S and a molecular weight of 490.11 g/mol. Its IUPAC name is 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid.

Molecular Properties

Compound Name5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid
PubChem CID18919380
Molecular FormulaC12H13BrINO5S
Molecular Weight490.11 g/mol
Exact Mass488.87
IUPAC Name5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid
SMILESCCC(=O)N(C(=O)CC)c1c(I)cc(Br)cc1S(=O)(=O)O
InChIInChI=1S/C12H13BrINO5S/c1-3-10(16)15(11(17)4-2)12-8(14)5-7(13)6-9(12)21(18,19)20/h5-6H,3-4H2,1-2H3,(H,18,19,20)
InChIKeyMBQQNRDQKLRJHO-UHFFFAOYSA-N
XLogP2.98
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.11
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid?
The IUPAC name of 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid (CID 18919380) is 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid.
What is the SMILES notation for 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid?
The canonical SMILES for 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid is CCC(=O)N(C(=O)CC)c1c(I)cc(Br)cc1S(=O)(=O)O.
What is the InChIKey of 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid?
The InChIKey is MBQQNRDQKLRJHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrINO5S/c1-3-10(16)15(11(17)4-2)12-8(14)5-7(13)6-9(12)21(18,19)20/h5-6H,3-4H2,1-2H3,(H,18,19,20).
What are the key properties of 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid?
5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid has a molecular weight of 490.11 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[di(propanoyl)amino]-3-iodobenzenesulfonic acid is sourced from PubChem (CID 18919380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).