4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide

C15H10ClFIN3O4S — CID 18614689

IUPAC4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2cc(=O)o[nH]2)c(Nc2ccc(I)cc2Cl)cc1F
InChIInChI=1S/C15H10ClFIN3O4S/c16-9-3-7(18)1-2-11(9)20-12-5-10(17)14(26(19,23)24)4-8(12)13-6-15(22)25-21-13/h1-6,20-21H,(H2,19,23,24)
InChIKeyYEJUAJXBPXSRRJ-UHFFFAOYSA-N
MW509.68 g/mol
LogP3.42
Rot. Bonds4

About 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide

4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide (PubChem CID 18614689) has the molecular formula C15H10ClFIN3O4S and a molecular weight of 509.68 g/mol. Its IUPAC name is 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide
PubChem CID18614689
Molecular FormulaC15H10ClFIN3O4S
Molecular Weight509.68 g/mol
Exact Mass508.91
IUPAC Name4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide
SMILESNS(=O)(=O)c1cc(-c2cc(=O)o[nH]2)c(Nc2ccc(I)cc2Cl)cc1F
InChIInChI=1S/C15H10ClFIN3O4S/c16-9-3-7(18)1-2-11(9)20-12-5-10(17)14(26(19,23)24)4-8(12)13-6-15(22)25-21-13/h1-6,20-21H,(H2,19,23,24)
InChIKeyYEJUAJXBPXSRRJ-UHFFFAOYSA-N
XLogP3.42
TPSA118.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.68
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide?
The IUPAC name of 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide (CID 18614689) is 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide.
What is the SMILES notation for 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide?
The canonical SMILES for 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide is NS(=O)(=O)c1cc(-c2cc(=O)o[nH]2)c(Nc2ccc(I)cc2Cl)cc1F.
What is the InChIKey of 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide?
The InChIKey is YEJUAJXBPXSRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClFIN3O4S/c16-9-3-7(18)1-2-11(9)20-12-5-10(17)14(26(19,23)24)4-8(12)13-6-15(22)25-21-13/h1-6,20-21H,(H2,19,23,24).
What are the key properties of 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide?
4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide has a molecular weight of 509.68 g/mol, XLogP of 3.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-4-iodoanilino)-2-fluoro-5-(5-oxo-2H-1,2-oxazol-3-yl)benzenesulfonamide is sourced from PubChem (CID 18614689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).