4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide

C15H14ClIN2O5S — CID 3710385

IUPAC4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(Cl)c(I)c2)S(C)(=O)=O)c(OC)n1
InChIInChI=1S/C15H14ClIN2O5S/c1-23-13-7-6-12(14(18-13)24-2)19(25(3,21)22)15(20)9-4-5-10(16)11(17)8-9/h4-8H,1-3H3
InChIKeyJLKYAFPBTRFYDW-UHFFFAOYSA-N
MW496.71 g/mol
LogP2.96
Rot. Bonds5

About 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide

4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide (PubChem CID 3710385) has the molecular formula C15H14ClIN2O5S and a molecular weight of 496.71 g/mol. Its IUPAC name is 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide
PubChem CID3710385
Molecular FormulaC15H14ClIN2O5S
Molecular Weight496.71 g/mol
Exact Mass495.94
IUPAC Name4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide
SMILESCOc1ccc(N(C(=O)c2ccc(Cl)c(I)c2)S(C)(=O)=O)c(OC)n1
InChIInChI=1S/C15H14ClIN2O5S/c1-23-13-7-6-12(14(18-13)24-2)19(25(3,21)22)15(20)9-4-5-10(16)11(17)8-9/h4-8H,1-3H3
InChIKeyJLKYAFPBTRFYDW-UHFFFAOYSA-N
XLogP2.96
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.71
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide (CID 3710385) is 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide is COc1ccc(N(C(=O)c2ccc(Cl)c(I)c2)S(C)(=O)=O)c(OC)n1.
What is the InChIKey of 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide?
The InChIKey is JLKYAFPBTRFYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClIN2O5S/c1-23-13-7-6-12(14(18-13)24-2)19(25(3,21)22)15(20)9-4-5-10(16)11(17)8-9/h4-8H,1-3H3.
What are the key properties of 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide?
4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide has a molecular weight of 496.71 g/mol, XLogP of 2.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,6-dimethoxy-3-pyridinyl)-3-iodo-N-methylsulfonylbenzamide is sourced from PubChem (CID 3710385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).