4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide

C20H23NO6S2 — CID 110166513

IUPAC4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)C2(Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C20H23NO6S2/c1-28(23,24)17-7-9-18(10-8-17)29(25,26)21-19(22)20(11-13-27-14-12-20)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,22)
InChIKeyHNENWZHHQMJECD-UHFFFAOYSA-N
MW437.54 g/mol
LogP1.93
Rot. Bonds6

About 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide

4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide (PubChem CID 110166513) has the molecular formula C20H23NO6S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide
PubChem CID110166513
Molecular FormulaC20H23NO6S2
Molecular Weight437.54 g/mol
Exact Mass437.10
IUPAC Name4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide
SMILESCS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)C2(Cc3ccccc3)CCOCC2)cc1
InChIInChI=1S/C20H23NO6S2/c1-28(23,24)17-7-9-18(10-8-17)29(25,26)21-19(22)20(11-13-27-14-12-20)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,22)
InChIKeyHNENWZHHQMJECD-UHFFFAOYSA-N
XLogP1.93
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide?
The IUPAC name of 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide (CID 110166513) is 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide.
What is the SMILES notation for 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide?
The canonical SMILES for 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide is CS(=O)(=O)c1ccc(S(=O)(=O)NC(=O)C2(Cc3ccccc3)CCOCC2)cc1.
What is the InChIKey of 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide?
The InChIKey is HNENWZHHQMJECD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO6S2/c1-28(23,24)17-7-9-18(10-8-17)29(25,26)21-19(22)20(11-13-27-14-12-20)15-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,21,22).
What are the key properties of 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide?
4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide has a molecular weight of 437.54 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-(4-methylsulfonylphenyl)sulfonyloxane-4-carboxamide is sourced from PubChem (CID 110166513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).