4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide

C23H13F4NO4S2 — CID 139030522

IUPAC4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C23H13F4NO4S2/c24-12-5-7-13(8-6-12)34(31,32)28-17-4-2-1-3-14(17)18-9-10-19(33-18)22(29)15-11-16(25)21(27)23(30)20(15)26/h1-11,28,30H
InChIKeyCHVVDDGGNOHSOG-UHFFFAOYSA-N
MW507.49 g/mol
LogP5.71
Rot. Bonds6

About 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide

4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (PubChem CID 139030522) has the molecular formula C23H13F4NO4S2 and a molecular weight of 507.49 g/mol. Its IUPAC name is 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
PubChem CID139030522
Molecular FormulaC23H13F4NO4S2
Molecular Weight507.49 g/mol
Exact Mass507.02
IUPAC Name4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C23H13F4NO4S2/c24-12-5-7-13(8-6-12)34(31,32)28-17-4-2-1-3-14(17)18-9-10-19(33-18)22(29)15-11-16(25)21(27)23(30)20(15)26/h1-11,28,30H
InChIKeyCHVVDDGGNOHSOG-UHFFFAOYSA-N
XLogP5.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.49
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (CID 139030522) is 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is O=C(c1ccc(-c2ccccc2NS(=O)(=O)c2ccc(F)cc2)s1)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The InChIKey is CHVVDDGGNOHSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13F4NO4S2/c24-12-5-7-13(8-6-12)34(31,32)28-17-4-2-1-3-14(17)18-9-10-19(33-18)22(29)15-11-16(25)21(27)23(30)20(15)26/h1-11,28,30H.
What are the key properties of 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide has a molecular weight of 507.49 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 139030522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).