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

C22H12ClF3N2O4S2 — CID 155523432

IUPAC6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide
SMILESO=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C22H12ClF3N2O4S2/c23-18-8-5-13(10-27-18)34(31,32)28-12-3-1-11(2-4-12)16-6-7-17(33-16)21(29)14-9-15(24)20(26)22(30)19(14)25/h1-10,28,30H
InChIKeyFBJGDDQSQUOPNR-UHFFFAOYSA-N
MW524.93 g/mol
LogP5.62
Rot. Bonds6

About 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide

6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide (PubChem CID 155523432) has the molecular formula C22H12ClF3N2O4S2 and a molecular weight of 524.93 g/mol. Its IUPAC name is 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide
PubChem CID155523432
Molecular FormulaC22H12ClF3N2O4S2
Molecular Weight524.93 g/mol
Exact Mass523.99
IUPAC Name6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide
SMILESO=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C22H12ClF3N2O4S2/c23-18-8-5-13(10-27-18)34(31,32)28-12-3-1-11(2-4-12)16-6-7-17(33-16)21(29)14-9-15(24)20(26)22(30)19(14)25/h1-10,28,30H
InChIKeyFBJGDDQSQUOPNR-UHFFFAOYSA-N
XLogP5.62
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.93
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide (CID 155523432) is 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide is O=C(c1ccc(-c2ccc(NS(=O)(=O)c3ccc(Cl)nc3)cc2)s1)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
The InChIKey is FBJGDDQSQUOPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12ClF3N2O4S2/c23-18-8-5-13(10-27-18)34(31,32)28-12-3-1-11(2-4-12)16-6-7-17(33-16)21(29)14-9-15(24)20(26)22(30)19(14)25/h1-10,28,30H.
What are the key properties of 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide has a molecular weight of 524.93 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 155523432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).