N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide

C14H12ClFN2O4S — CID 71882591

IUPACN-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C14H12ClFN2O4S/c1-22-10-3-4-11(12(16)6-10)14(19)18-23(20,21)8-9-2-5-13(15)17-7-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHXQGYTKVRUAAJU-UHFFFAOYSA-N
MW358.78 g/mol
LogP2.14
Rot. Bonds5

About N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide

N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide (PubChem CID 71882591) has the molecular formula C14H12ClFN2O4S and a molecular weight of 358.78 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide
PubChem CID71882591
Molecular FormulaC14H12ClFN2O4S
Molecular Weight358.78 g/mol
Exact Mass358.02
IUPAC NameN-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c(F)c1
InChIInChI=1S/C14H12ClFN2O4S/c1-22-10-3-4-11(12(16)6-10)14(19)18-23(20,21)8-9-2-5-13(15)17-7-9/h2-7H,8H2,1H3,(H,18,19)
InChIKeyHXQGYTKVRUAAJU-UHFFFAOYSA-N
XLogP2.14
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.78
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide (CID 71882591) is N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide is COc1ccc(C(=O)NS(=O)(=O)Cc2ccc(Cl)nc2)c(F)c1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide?
The InChIKey is HXQGYTKVRUAAJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN2O4S/c1-22-10-3-4-11(12(16)6-10)14(19)18-23(20,21)8-9-2-5-13(15)17-7-9/h2-7H,8H2,1H3,(H,18,19).
What are the key properties of N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide?
N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide has a molecular weight of 358.78 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methylsulfonyl]-2-fluoro-4-methoxybenzamide is sourced from PubChem (CID 71882591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).