N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide

C26H21ClN2O3S — CID 160887319

IUPACN-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide
SMILESO=C(Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1)Cc1ccnc(Cl)c1
InChIInChI=1S/C26H21ClN2O3S/c27-26-18-20(14-15-28-26)17-23(30)16-19-10-12-22(13-11-19)29-33(31,32)25-9-5-4-8-24(25)21-6-2-1-3-7-21/h1-15,18,29H,16-17H2
InChIKeySNURHYRZOGIXRZ-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.56
Rot. Bonds8

About N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide

N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide (PubChem CID 160887319) has the molecular formula C26H21ClN2O3S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide
PubChem CID160887319
Molecular FormulaC26H21ClN2O3S
Molecular Weight476.99 g/mol
Exact Mass476.10
IUPAC NameN-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide
SMILESO=C(Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1)Cc1ccnc(Cl)c1
InChIInChI=1S/C26H21ClN2O3S/c27-26-18-20(14-15-28-26)17-23(30)16-19-10-12-22(13-11-19)29-33(31,32)25-9-5-4-8-24(25)21-6-2-1-3-7-21/h1-15,18,29H,16-17H2
InChIKeySNURHYRZOGIXRZ-UHFFFAOYSA-N
XLogP5.56
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide?
The IUPAC name of N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide (CID 160887319) is N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide.
What is the SMILES notation for N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide?
The canonical SMILES for N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide is O=C(Cc1ccc(NS(=O)(=O)c2ccccc2-c2ccccc2)cc1)Cc1ccnc(Cl)c1.
What is the InChIKey of N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide?
The InChIKey is SNURHYRZOGIXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN2O3S/c27-26-18-20(14-15-28-26)17-23(30)16-19-10-12-22(13-11-19)29-33(31,32)25-9-5-4-8-24(25)21-6-2-1-3-7-21/h1-15,18,29H,16-17H2.
What are the key properties of N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide?
N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide has a molecular weight of 476.99 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chloro-4-pyridinyl)-2-oxopropyl]phenyl]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 160887319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).