N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide

C22H15ClN2O3S2 — CID 59788581

IUPACN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide
SMILESO=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C22H15ClN2O3S2/c23-18-3-6-21(20(13-18)22(26)16-7-10-24-11-8-16)25-30(27,28)19-4-1-15(2-5-19)17-9-12-29-14-17/h1-14,25H
InChIKeyUIGDKAXWQJACCQ-UHFFFAOYSA-N
MW454.96 g/mol
LogP5.50
Rot. Bonds6

About N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide

N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide (PubChem CID 59788581) has the molecular formula C22H15ClN2O3S2 and a molecular weight of 454.96 g/mol. Its IUPAC name is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide
PubChem CID59788581
Molecular FormulaC22H15ClN2O3S2
Molecular Weight454.96 g/mol
Exact Mass454.02
IUPAC NameN-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide
SMILESO=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C22H15ClN2O3S2/c23-18-3-6-21(20(13-18)22(26)16-7-10-24-11-8-16)25-30(27,28)19-4-1-15(2-5-19)17-9-12-29-14-17/h1-14,25H
InChIKeyUIGDKAXWQJACCQ-UHFFFAOYSA-N
XLogP5.50
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.96
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide (CID 59788581) is N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide is O=C(c1ccncc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide?
The InChIKey is UIGDKAXWQJACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O3S2/c23-18-3-6-21(20(13-18)22(26)16-7-10-24-11-8-16)25-30(27,28)19-4-1-15(2-5-19)17-9-12-29-14-17/h1-14,25H.
What are the key properties of N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide?
N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide has a molecular weight of 454.96 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(pyridine-4-carbonyl)phenyl]-4-thiophen-3-ylbenzenesulfonamide is sourced from PubChem (CID 59788581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).