2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide

C15H12FIN4O4S — CID 18614616

IUPAC2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(S(N)(=O)=O)cc1-c1n[nH]c(=O)o1
InChIInChI=1S/C15H12FIN4O4S/c1-7-4-8(17)2-3-11(7)19-12-6-10(16)13(26(18,23)24)5-9(12)14-20-21-15(22)25-14/h2-6,19H,1H3,(H,21,22)(H2,18,23,24)
InChIKeyQEQLOHQUVFMNFY-UHFFFAOYSA-N
MW490.25 g/mol
LogP2.47
Rot. Bonds4

About 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide

2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide (PubChem CID 18614616) has the molecular formula C15H12FIN4O4S and a molecular weight of 490.25 g/mol. Its IUPAC name is 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
PubChem CID18614616
Molecular FormulaC15H12FIN4O4S
Molecular Weight490.25 g/mol
Exact Mass489.96
IUPAC Name2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide
SMILESCc1cc(I)ccc1Nc1cc(F)c(S(N)(=O)=O)cc1-c1n[nH]c(=O)o1
InChIInChI=1S/C15H12FIN4O4S/c1-7-4-8(17)2-3-11(7)19-12-6-10(16)13(26(18,23)24)5-9(12)14-20-21-15(22)25-14/h2-6,19H,1H3,(H,21,22)(H2,18,23,24)
InChIKeyQEQLOHQUVFMNFY-UHFFFAOYSA-N
XLogP2.47
TPSA131.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.25
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
The IUPAC name of 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide (CID 18614616) is 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide.
What is the SMILES notation for 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
The canonical SMILES for 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide is Cc1cc(I)ccc1Nc1cc(F)c(S(N)(=O)=O)cc1-c1n[nH]c(=O)o1.
What is the InChIKey of 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
The InChIKey is QEQLOHQUVFMNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12FIN4O4S/c1-7-4-8(17)2-3-11(7)19-12-6-10(16)13(26(18,23)24)5-9(12)14-20-21-15(22)25-14/h2-6,19H,1H3,(H,21,22)(H2,18,23,24).
What are the key properties of 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide?
2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide has a molecular weight of 490.25 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(4-iodo-2-methylanilino)-5-(2-oxo-3H-1,3,4-oxadiazol-5-yl)benzenesulfonamide is sourced from PubChem (CID 18614616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).