4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide

C22H22N4O5S — CID 94091203

IUPAC4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N[C@H]4CCCc5ccccc54)cc32)no1
InChIInChI=1S/C22H22N4O5S/c1-14-23-21(24-31-14)12-26-19-11-16(9-10-20(19)30-13-22(26)27)32(28,29)25-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-11,18,25H,4,6,8,12-13H2,1H3/t18-/m0/s1
InChIKeyYJILBERWDOAWPE-SFHVURJKSA-N
MW454.51 g/mol
LogP2.66
Rot. Bonds5

About 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide

4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide (PubChem CID 94091203) has the molecular formula C22H22N4O5S and a molecular weight of 454.51 g/mol. Its IUPAC name is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide
PubChem CID94091203
Molecular FormulaC22H22N4O5S
Molecular Weight454.51 g/mol
Exact Mass454.13
IUPAC Name4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N[C@H]4CCCc5ccccc54)cc32)no1
InChIInChI=1S/C22H22N4O5S/c1-14-23-21(24-31-14)12-26-19-11-16(9-10-20(19)30-13-22(26)27)32(28,29)25-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-11,18,25H,4,6,8,12-13H2,1H3/t18-/m0/s1
InChIKeyYJILBERWDOAWPE-SFHVURJKSA-N
XLogP2.66
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide with MolForge

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Related Compounds

6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-7-sulfonamide
CID 95085376
N-(4-bromo-2-fluorophenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824775
N-cyclopentyl-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824646
N-cyclooctyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824721
6-(4-benzylpiperidin-1-yl)sulfonyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1,4-benzoxazin-3-one
CID 50824736
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,3-dimethylphenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824669
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(4-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824769
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 4779685
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-fluorophenyl)-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824729
4-(3,5-dimethyl-1,2-oxazol-4-yl)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]benzenesulfonamide
CID 95064437
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1,4-benzoxazin-3-one
CID 50824491

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide (CID 94091203) is 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide is Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N[C@H]4CCCc5ccccc54)cc32)no1.
What is the InChIKey of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide?
The InChIKey is YJILBERWDOAWPE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22N4O5S/c1-14-23-21(24-31-14)12-26-19-11-16(9-10-20(19)30-13-22(26)27)32(28,29)25-18-8-4-6-15-5-2-3-7-17(15)18/h2-3,5,7,9-11,18,25H,4,6,8,12-13H2,1H3/t18-/m0/s1.
What are the key properties of 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide?
4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide has a molecular weight of 454.51 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 94091203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).