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

C23H13ClF3NO4S2 — CID 155530633

IUPAC3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C23H13ClF3NO4S2/c24-13-4-2-6-15(10-13)34(31,32)28-14-5-1-3-12(9-14)18-7-8-19(33-18)22(29)16-11-17(25)21(27)23(30)20(16)26/h1-11,28,30H
InChIKeyIYBQWTNWWLAKNU-UHFFFAOYSA-N
MW523.94 g/mol
LogP6.22
Rot. Bonds6

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

3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (PubChem CID 155530633) has the molecular formula C23H13ClF3NO4S2 and a molecular weight of 523.94 g/mol. Its IUPAC name is 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
PubChem CID155530633
Molecular FormulaC23H13ClF3NO4S2
Molecular Weight523.94 g/mol
Exact Mass522.99
IUPAC Name3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide
SMILESO=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C23H13ClF3NO4S2/c24-13-4-2-6-15(10-13)34(31,32)28-14-5-1-3-12(9-14)18-7-8-19(33-18)22(29)16-11-17(25)21(27)23(30)20(16)26/h1-11,28,30H
InChIKeyIYBQWTNWWLAKNU-UHFFFAOYSA-N
XLogP6.22
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.94
LogP ≤ 56.22
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 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide (CID 155530633) is 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccc(Cl)c3)c2)s1)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
The InChIKey is IYBQWTNWWLAKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13ClF3NO4S2/c24-13-4-2-6-15(10-13)34(31,32)28-14-5-1-3-12(9-14)18-7-8-19(33-18)22(29)16-11-17(25)21(27)23(30)20(16)26/h1-11,28,30H.
What are the key properties of 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide?
3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide has a molecular weight of 523.94 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 155530633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).