N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide

C21H23N3O4S — CID 132600669

IUPACN-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=NC[C@H]3C[C@@H](CCc4ccccc4)OC(=O)N23)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-7-11-19(12-8-15)29(26,27)23-20-22-14-17-13-18(28-21(25)24(17)20)10-9-16-5-3-2-4-6-16/h2-8,11-12,17-18H,9-10,13-14H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyBRKLQMXYMFUWJK-QZTJIDSGSA-N
MW413.50 g/mol
LogP2.86
Rot. Bonds5

About N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide

N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide (PubChem CID 132600669) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide
PubChem CID132600669
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NC2=NC[C@H]3C[C@@H](CCc4ccccc4)OC(=O)N23)cc1
InChIInChI=1S/C21H23N3O4S/c1-15-7-11-19(12-8-15)29(26,27)23-20-22-14-17-13-18(28-21(25)24(17)20)10-9-16-5-3-2-4-6-16/h2-8,11-12,17-18H,9-10,13-14H2,1H3,(H,22,23)/t17-,18-/m1/s1
InChIKeyBRKLQMXYMFUWJK-QZTJIDSGSA-N
XLogP2.86
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-(4-benzyl-1-methyl-4,5-dihydroimidazol-2-yl)-4-methylbenzenesulfonamide
CID 10617361
N-(1-benzyl-4-methyl-4,5-dihydroimidazol-2-yl)-4-methylbenzenesulfonamide
CID 138974549
4-[(4-methylphenyl)sulfamoyl]-N,N-bis(2-phenylethyl)benzamide
CID 2343621
N-(2-benzyl-5-methylpyrazol-3-yl)-4-methylbenzenesulfonamide
CID 13219968
1-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)pyrrolidin-3-one
CID 102236049
N-[[(2R,3S)-2-deuterio-3-(2-phenylethyl)oxiran-2-yl]-oxo-phenyl-λ6-sulfanylidene]-4-methylbenzenesulfonamide
CID 25047599
N,N-dibenzyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 1252923
(4S,5S)-4-(4-methylphenyl)sulfonyl-5-(2-phenylethyl)-4,5-dihydro-1,3-oxazole
CID 11121041
N-(1-benzylazetidin-3-yl)-4-methylbenzenesulfonamide
CID 11324550
4-methyl-N-[3-[(4-methylphenyl)methoxy]pyrazin-2-yl]benzenesulfonamide
CID 23075772
N-[6-(benzylamino)pyridazin-3-yl]-4-methylbenzenesulfonamide
CID 16942022
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-1-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 55468420

Frequently Asked Questions

What is the IUPAC name of N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide (CID 132600669) is N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NC2=NC[C@H]3C[C@@H](CCc4ccccc4)OC(=O)N23)cc1.
What is the InChIKey of N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide?
The InChIKey is BRKLQMXYMFUWJK-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-15-7-11-19(12-8-15)29(26,27)23-20-22-14-17-13-18(28-21(25)24(17)20)10-9-16-5-3-2-4-6-16/h2-8,11-12,17-18H,9-10,13-14H2,1H3,(H,22,23)/t17-,18-/m1/s1.
What are the key properties of N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide?
N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide has a molecular weight of 413.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7R,8aR)-5-oxo-7-(2-phenylethyl)-1,7,8,8a-tetrahydroimidazo[1,5-c][1,3]oxazin-3-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 132600669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).