6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide

C20H19ClN4O5S — CID 53106458

IUPAC6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCc4ccccc4C)c(Cl)cc32)no1
InChIInChI=1S/C20H19ClN4O5S/c1-12-5-3-4-6-14(12)9-22-31(27,28)18-8-17-16(7-15(18)21)25(20(26)11-29-17)10-19-23-13(2)30-24-19/h3-8,22H,9-11H2,1-2H3
InChIKeyXIFVFHUBMOSSAA-UHFFFAOYSA-N
MW462.92 g/mol
LogP2.74
Rot. Bonds6

About 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide

6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106458) has the molecular formula C20H19ClN4O5S and a molecular weight of 462.92 g/mol. Its IUPAC name is 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106458
Molecular FormulaC20H19ClN4O5S
Molecular Weight462.92 g/mol
Exact Mass462.08
IUPAC Name6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCc4ccccc4C)c(Cl)cc32)no1
InChIInChI=1S/C20H19ClN4O5S/c1-12-5-3-4-6-14(12)9-22-31(27,28)18-8-17-16(7-15(18)21)25(20(26)11-29-17)10-19-23-13(2)30-24-19/h3-8,22H,9-11H2,1-2H3
InChIKeyXIFVFHUBMOSSAA-UHFFFAOYSA-N
XLogP2.74
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.92
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-(2,3-dimethylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106396
6-chloro-N-[(4-ethoxyphenyl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106461
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106450
6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106446
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-methoxyphenyl)methyl]-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106561
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(pyridin-2-ylmethyl)-1,4-benzoxazine-7-sulfonamide
CID 53199212
N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106494
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106758
N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50825213

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106458) is 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)NCc4ccccc4C)c(Cl)cc32)no1.
What is the InChIKey of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is XIFVFHUBMOSSAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O5S/c1-12-5-3-4-6-14(12)9-22-31(27,28)18-8-17-16(7-15(18)21)25(20(26)11-29-17)10-19-23-13(2)30-24-19/h3-8,22H,9-11H2,1-2H3.
What are the key properties of 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 462.92 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-[(2-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).