N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide

C20H26N2O4S — CID 110413146

IUPACN-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
SMILESCS(=O)(=O)N1CCOc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C20H26N2O4S/c1-27(24,25)22-4-5-26-18-9-16(2-3-17(18)22)21-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,21,23)
InChIKeyZFUSUKHWWHBHGM-UHFFFAOYSA-N
MW390.51 g/mol
LogP3.00
Rot. Bonds3

About N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide

N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide (PubChem CID 110413146) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
PubChem CID110413146
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC NameN-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
SMILESCS(=O)(=O)N1CCOc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIInChI=1S/C20H26N2O4S/c1-27(24,25)22-4-5-26-18-9-16(2-3-17(18)22)21-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,21,23)
InChIKeyZFUSUKHWWHBHGM-UHFFFAOYSA-N
XLogP3.00
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110639695
N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)oxolane-2-carboxamide
CID 110413097
1-cyclohexyl-3-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)urea
CID 110639829
N-(3,3-dimethyl-4-oxo-5-propyl-2H-1,5-benzoxazepin-8-yl)adamantane-1-carboxamide
CID 40886831
N-(1-acetyl-2,3-dihydroindol-5-yl)adamantane-1-carboxamide
CID 17467776
phenyl N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)carbamate
CID 110412901
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl)-2-thiophen-2-ylacetamide
CID 110639823
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
N-[3-methyl-4-(2-oxopiperidin-1-yl)phenyl]adamantane-1-carboxamide
CID 7687446
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide
CID 51065942
3,5-dimethyl-N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)-1,2-oxazole-4-sulfonamide
CID 110640098

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
The IUPAC name of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide (CID 110413146) is N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide is CS(=O)(=O)N1CCOc2cc(NC(=O)C34CC5CC(CC(C5)C3)C4)ccc21.
What is the InChIKey of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
The InChIKey is ZFUSUKHWWHBHGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-27(24,25)22-4-5-26-18-9-16(2-3-17(18)22)21-19(23)20-10-13-6-14(11-20)8-15(7-13)12-20/h2-3,9,13-15H,4-8,10-12H2,1H3,(H,21,23).
What are the key properties of N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide?
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide is sourced from PubChem (CID 110413146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).