4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide

C19H21NO6S — CID 175073171

IUPAC4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)c3ccccc3C)CCOOC2)c1
InChIInChI=1S/C19H21NO6S/c1-14-6-3-4-9-17(14)27(22,23)20-18(21)19(10-11-25-26-13-19)15-7-5-8-16(12-15)24-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyAOKMGKGUCKVROW-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.10
Rot. Bonds5

About 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide

4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide (PubChem CID 175073171) has the molecular formula C19H21NO6S and a molecular weight of 391.45 g/mol. Its IUPAC name is 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide.

Molecular Properties

Compound Name4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide
PubChem CID175073171
Molecular FormulaC19H21NO6S
Molecular Weight391.45 g/mol
Exact Mass391.11
IUPAC Name4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide
SMILESCOc1cccc(C2(C(=O)NS(=O)(=O)c3ccccc3C)CCOOC2)c1
InChIInChI=1S/C19H21NO6S/c1-14-6-3-4-9-17(14)27(22,23)20-18(21)19(10-11-25-26-13-19)15-7-5-8-16(12-15)24-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21)
InChIKeyAOKMGKGUCKVROW-UHFFFAOYSA-N
XLogP2.10
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide?
The IUPAC name of 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide (CID 175073171) is 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide.
What is the SMILES notation for 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide?
The canonical SMILES for 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide is COc1cccc(C2(C(=O)NS(=O)(=O)c3ccccc3C)CCOOC2)c1.
What is the InChIKey of 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide?
The InChIKey is AOKMGKGUCKVROW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6S/c1-14-6-3-4-9-17(14)27(22,23)20-18(21)19(10-11-25-26-13-19)15-7-5-8-16(12-15)24-2/h3-9,12H,10-11,13H2,1-2H3,(H,20,21).
What are the key properties of 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide?
4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide has a molecular weight of 391.45 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methoxyphenyl)-N-(2-methylphenyl)sulfonyldioxane-4-carboxamide is sourced from PubChem (CID 175073171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).