2-benzylsulfonyl-4,6-dimethoxybenzamide

C16H17NO5S — CID 3520909

IUPAC2-benzylsulfonyl-4,6-dimethoxybenzamide
SMILESCOc1cc(OC)c(C(N)=O)c(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H17NO5S/c1-21-12-8-13(22-2)15(16(17)18)14(9-12)23(19,20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,17,18)
InChIKeyLABZQJOQBNGHEZ-UHFFFAOYSA-N
MW335.38 g/mol
LogP1.78
Rot. Bonds6

About 2-benzylsulfonyl-4,6-dimethoxybenzamide

2-benzylsulfonyl-4,6-dimethoxybenzamide (PubChem CID 3520909) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-benzylsulfonyl-4,6-dimethoxybenzamide.

Molecular Properties

Compound Name2-benzylsulfonyl-4,6-dimethoxybenzamide
PubChem CID3520909
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-benzylsulfonyl-4,6-dimethoxybenzamide
SMILESCOc1cc(OC)c(C(N)=O)c(S(=O)(=O)Cc2ccccc2)c1
InChIInChI=1S/C16H17NO5S/c1-21-12-8-13(22-2)15(16(17)18)14(9-12)23(19,20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,17,18)
InChIKeyLABZQJOQBNGHEZ-UHFFFAOYSA-N
XLogP1.78
TPSA95.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfonyl-4,6-dimethoxybenzamide?
The IUPAC name of 2-benzylsulfonyl-4,6-dimethoxybenzamide (CID 3520909) is 2-benzylsulfonyl-4,6-dimethoxybenzamide.
What is the SMILES notation for 2-benzylsulfonyl-4,6-dimethoxybenzamide?
The canonical SMILES for 2-benzylsulfonyl-4,6-dimethoxybenzamide is COc1cc(OC)c(C(N)=O)c(S(=O)(=O)Cc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfonyl-4,6-dimethoxybenzamide?
The InChIKey is LABZQJOQBNGHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-21-12-8-13(22-2)15(16(17)18)14(9-12)23(19,20)10-11-6-4-3-5-7-11/h3-9H,10H2,1-2H3,(H2,17,18).
What are the key properties of 2-benzylsulfonyl-4,6-dimethoxybenzamide?
2-benzylsulfonyl-4,6-dimethoxybenzamide has a molecular weight of 335.38 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfonyl-4,6-dimethoxybenzamide is sourced from PubChem (CID 3520909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).