N-butylsulfonyl-2,3,5-triiodobenzamide

C11H12I3NO3S — CID 153287282

IUPACN-butylsulfonyl-2,3,5-triiodobenzamide
SMILESCCCCS(=O)(=O)NC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H12I3NO3S/c1-2-3-4-19(17,18)15-11(16)8-5-7(12)6-9(13)10(8)14/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyXFFJRTIRMRCAPK-UHFFFAOYSA-N
MW619.00 g/mol
LogP3.36
Rot. Bonds5

About N-butylsulfonyl-2,3,5-triiodobenzamide

N-butylsulfonyl-2,3,5-triiodobenzamide (PubChem CID 153287282) has the molecular formula C11H12I3NO3S and a molecular weight of 619.00 g/mol. Its IUPAC name is N-butylsulfonyl-2,3,5-triiodobenzamide.

Molecular Properties

Compound NameN-butylsulfonyl-2,3,5-triiodobenzamide
PubChem CID153287282
Molecular FormulaC11H12I3NO3S
Molecular Weight619.00 g/mol
Exact Mass618.77
IUPAC NameN-butylsulfonyl-2,3,5-triiodobenzamide
SMILESCCCCS(=O)(=O)NC(=O)c1cc(I)cc(I)c1I
InChIInChI=1S/C11H12I3NO3S/c1-2-3-4-19(17,18)15-11(16)8-5-7(12)6-9(13)10(8)14/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyXFFJRTIRMRCAPK-UHFFFAOYSA-N
XLogP3.36
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.00
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butylsulfonyl-2,3,5-triiodobenzamide?
The IUPAC name of N-butylsulfonyl-2,3,5-triiodobenzamide (CID 153287282) is N-butylsulfonyl-2,3,5-triiodobenzamide.
What is the SMILES notation for N-butylsulfonyl-2,3,5-triiodobenzamide?
The canonical SMILES for N-butylsulfonyl-2,3,5-triiodobenzamide is CCCCS(=O)(=O)NC(=O)c1cc(I)cc(I)c1I.
What is the InChIKey of N-butylsulfonyl-2,3,5-triiodobenzamide?
The InChIKey is XFFJRTIRMRCAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12I3NO3S/c1-2-3-4-19(17,18)15-11(16)8-5-7(12)6-9(13)10(8)14/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of N-butylsulfonyl-2,3,5-triiodobenzamide?
N-butylsulfonyl-2,3,5-triiodobenzamide has a molecular weight of 619.00 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylsulfonyl-2,3,5-triiodobenzamide is sourced from PubChem (CID 153287282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).