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

C22H13F3N2O4S2 — CID 155525017

IUPACN-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide
SMILESO=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C22H13F3N2O4S2/c23-16-10-15(19(24)22(29)20(16)25)21(28)18-7-6-17(32-18)12-3-1-4-13(9-12)27-33(30,31)14-5-2-8-26-11-14/h1-11,27,29H
InChIKeyDUVAJAQBLXNKBJ-UHFFFAOYSA-N
MW490.48 g/mol
LogP4.96
Rot. Bonds6

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

N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide (PubChem CID 155525017) has the molecular formula C22H13F3N2O4S2 and a molecular weight of 490.48 g/mol. Its IUPAC name is N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide
PubChem CID155525017
Molecular FormulaC22H13F3N2O4S2
Molecular Weight490.48 g/mol
Exact Mass490.03
IUPAC NameN-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide
SMILESO=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc(F)c(F)c(O)c1F
InChIInChI=1S/C22H13F3N2O4S2/c23-16-10-15(19(24)22(29)20(16)25)21(28)18-7-6-17(32-18)12-3-1-4-13(9-12)27-33(30,31)14-5-2-8-26-11-14/h1-11,27,29H
InChIKeyDUVAJAQBLXNKBJ-UHFFFAOYSA-N
XLogP4.96
TPSA96.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
The IUPAC name of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide (CID 155525017) is N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide.
What is the SMILES notation for N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
The canonical SMILES for N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide is O=C(c1ccc(-c2cccc(NS(=O)(=O)c3cccnc3)c2)s1)c1cc(F)c(F)c(O)c1F.
What is the InChIKey of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
The InChIKey is DUVAJAQBLXNKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F3N2O4S2/c23-16-10-15(19(24)22(29)20(16)25)21(28)18-7-6-17(32-18)12-3-1-4-13(9-12)27-33(30,31)14-5-2-8-26-11-14/h1-11,27,29H.
What are the key properties of N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide?
N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide has a molecular weight of 490.48 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,4,5-trifluoro-3-hydroxybenzoyl)thiophen-2-yl]phenyl]pyridine-3-sulfonamide is sourced from PubChem (CID 155525017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).