N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide

C26H30N2O4S — CID 51065942

IUPACN-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide
SMILESCC1CN(S(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2O1
InChIInChI=1S/C26H30N2O4S/c1-17-16-28(23-4-2-3-5-24(23)32-17)33(30,31)22-8-6-21(7-9-22)27-25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,17-20H,10-16H2,1H3,(H,27,29)
InChIKeyZEMGPKRFHWEZDS-UHFFFAOYSA-N
MW466.60 g/mol
LogP4.82
Rot. Bonds4

About N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide

N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide (PubChem CID 51065942) has the molecular formula C26H30N2O4S and a molecular weight of 466.60 g/mol. Its IUPAC name is N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide
PubChem CID51065942
Molecular FormulaC26H30N2O4S
Molecular Weight466.60 g/mol
Exact Mass466.19
IUPAC NameN-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide
SMILESCC1CN(S(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2O1
InChIInChI=1S/C26H30N2O4S/c1-17-16-28(23-4-2-3-5-24(23)32-17)33(30,31)22-8-6-21(7-9-22)27-25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,17-20H,10-16H2,1H3,(H,27,29)
InChIKeyZEMGPKRFHWEZDS-UHFFFAOYSA-N
XLogP4.82
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-nitrobenzamide
CID 51065931
N-[[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]carbamothioyl]adamantane-1-carboxamide
CID 54787520
N-(4-morpholin-4-ylsulfonylphenyl)adamantane-1-carboxamide
CID 3585715
6-chloro-N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]-4-oxochromene-2-carboxamide
CID 52988546
(2R)-4-(benzenesulfonyl)-N-(4-ethylphenyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080090
(2R)-4-(benzenesulfonyl)-N-phenyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 95080026
(2R)-N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 41178483
N-[4-(tert-butylsulfamoyl)phenyl]adamantane-1-carboxamide
CID 54787422
N-(4-methylsulfonyl-2,3-dihydro-1,4-benzoxazin-7-yl)adamantane-1-carboxamide
CID 110413146
(2R)-2-methyl-4-methylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 95051819
methyl (2R)-4-[4-(ethoxycarbonylamino)phenyl]sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxylate
CID 125050759
N-(5-methyl-6-oxobenzo[b][1,4]benzoxazepin-8-yl)adamantane-1-carboxamide
CID 18571312

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide?
The IUPAC name of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide (CID 51065942) is N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide?
The canonical SMILES for N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide is CC1CN(S(=O)(=O)c2ccc(NC(=O)C34CC5CC(CC(C5)C3)C4)cc2)c2ccccc2O1.
What is the InChIKey of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide?
The InChIKey is ZEMGPKRFHWEZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O4S/c1-17-16-28(23-4-2-3-5-24(23)32-17)33(30,31)22-8-6-21(7-9-22)27-25(29)26-13-18-10-19(14-26)12-20(11-18)15-26/h2-9,17-20H,10-16H2,1H3,(H,27,29).
What are the key properties of N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide?
N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide has a molecular weight of 466.60 g/mol, XLogP of 4.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)sulfonyl]phenyl]adamantane-1-carboxamide is sourced from PubChem (CID 51065942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).