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

C19H16ClFN4O5S — CID 53106446

IUPAC6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccc(F)cc4C)c(Cl)cc32)no1
InChIInChI=1S/C19H16ClFN4O5S/c1-10-5-12(21)3-4-14(10)24-31(27,28)17-7-16-15(6-13(17)20)25(19(26)9-29-16)8-18-22-11(2)30-23-18/h3-7,24H,8-9H2,1-2H3
InChIKeyLGHCSGXUYZQMIH-UHFFFAOYSA-N
MW466.88 g/mol
LogP3.21
Rot. Bonds5

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

6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106446) has the molecular formula C19H16ClFN4O5S and a molecular weight of 466.88 g/mol. Its IUPAC name is 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106446
Molecular FormulaC19H16ClFN4O5S
Molecular Weight466.88 g/mol
Exact Mass466.05
IUPAC Name6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccc(F)cc4C)c(Cl)cc32)no1
InChIInChI=1S/C19H16ClFN4O5S/c1-10-5-12(21)3-4-14(10)24-31(27,28)17-7-16-15(6-13(17)20)25(19(26)9-29-16)8-18-22-11(2)30-23-18/h3-7,24H,8-9H2,1-2H3
InChIKeyLGHCSGXUYZQMIH-UHFFFAOYSA-N
XLogP3.21
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.88
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106450
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
N-(4-chloro-2-fluorophenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106660
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]-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
6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
N-(2-chloro-4-methylphenyl)-4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106717
4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2,4-dimethylphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106775
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
N-cycloheptyl-6-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106551

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 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) is 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is Cc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4ccc(F)cc4C)c(Cl)cc32)no1.
What is the InChIKey of 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is LGHCSGXUYZQMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClFN4O5S/c1-10-5-12(21)3-4-14(10)24-31(27,28)17-7-16-15(6-13(17)20)25(19(26)9-29-16)8-18-22-11(2)30-23-18/h3-7,24H,8-9H2,1-2H3.
What are the key properties of 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 466.88 g/mol, XLogP of 3.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(4-fluoro-2-methylphenyl)-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).