N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

C20H26N2O4S — CID 25134164

IUPACN-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCS(=O)(=O)C12CC3CC(C1)C(NC(=O)N1CCOc4ccccc41)C(C3)C2
InChIInChI=1S/C20H26N2O4S/c1-27(24,25)20-10-13-8-14(11-20)18(15(9-13)12-20)21-19(23)22-6-7-26-17-5-3-2-4-16(17)22/h2-5,13-15,18H,6-12H2,1H3,(H,21,23)
InChIKeyMMWJNBHKXMLZOZ-UHFFFAOYSA-N
MW390.51 g/mol
LogP2.59
Rot. Bonds2

About N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide

N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (PubChem CID 25134164) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.

Molecular Properties

Compound NameN-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
PubChem CID25134164
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide
SMILESCS(=O)(=O)C12CC3CC(C1)C(NC(=O)N1CCOc4ccccc41)C(C3)C2
InChIInChI=1S/C20H26N2O4S/c1-27(24,25)20-10-13-8-14(11-20)18(15(9-13)12-20)21-19(23)22-6-7-26-17-5-3-2-4-16(17)22/h2-5,13-15,18H,6-12H2,1H3,(H,21,23)
InChIKeyMMWJNBHKXMLZOZ-UHFFFAOYSA-N
XLogP2.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The IUPAC name of N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide (CID 25134164) is N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide.
What is the SMILES notation for N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The canonical SMILES for N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is CS(=O)(=O)C12CC3CC(C1)C(NC(=O)N1CCOc4ccccc41)C(C3)C2.
What is the InChIKey of N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
The InChIKey is MMWJNBHKXMLZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-27(24,25)20-10-13-8-14(11-20)18(15(9-13)12-20)21-19(23)22-6-7-26-17-5-3-2-4-16(17)22/h2-5,13-15,18H,6-12H2,1H3,(H,21,23).
What are the key properties of N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide?
N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methylsulfonyl-2-adamantyl)-2,3-dihydro-1,4-benzoxazine-4-carboxamide is sourced from PubChem (CID 25134164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).