N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide

C23H16ClF2N3O3S — CID 171501356

IUPACN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H16ClF2N3O3S/c1-33(31,32)22-20(6-3-9-27-22)29(23(30)16-4-2-5-17(25)11-16)13-14-7-8-15-12-18(26)21(24)28-19(15)10-14/h2-12H,13H2,1H3
InChIKeyPMJYZQXWUPNLLX-UHFFFAOYSA-N
MW487.92 g/mol
LogP4.81
Rot. Bonds5

About N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide

N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide (PubChem CID 171501356) has the molecular formula C23H16ClF2N3O3S and a molecular weight of 487.92 g/mol. Its IUPAC name is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide.

Molecular Properties

Compound NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide
PubChem CID171501356
Molecular FormulaC23H16ClF2N3O3S
Molecular Weight487.92 g/mol
Exact Mass487.06
IUPAC NameN-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide
SMILESCS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cccc(F)c1
InChIInChI=1S/C23H16ClF2N3O3S/c1-33(31,32)22-20(6-3-9-27-22)29(23(30)16-4-2-5-17(25)11-16)13-14-7-8-15-12-18(26)21(24)28-19(15)10-14/h2-12H,13H2,1H3
InChIKeyPMJYZQXWUPNLLX-UHFFFAOYSA-N
XLogP4.81
TPSA80.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.92
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide?
The IUPAC name of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide (CID 171501356) is N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide.
What is the SMILES notation for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide?
The canonical SMILES for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide is CS(=O)(=O)c1ncccc1N(Cc1ccc2cc(F)c(Cl)nc2c1)C(=O)c1cccc(F)c1.
What is the InChIKey of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide?
The InChIKey is PMJYZQXWUPNLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF2N3O3S/c1-33(31,32)22-20(6-3-9-27-22)29(23(30)16-4-2-5-17(25)11-16)13-14-7-8-15-12-18(26)21(24)28-19(15)10-14/h2-12H,13H2,1H3.
What are the key properties of N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide?
N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide has a molecular weight of 487.92 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-3-fluoroquinolin-7-yl)methyl]-3-fluoro-N-(2-methylsulfonyl-3-pyridinyl)benzamide is sourced from PubChem (CID 171501356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).