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

C21H19ClN4O6S — CID 53106494

IUPACN-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4cccc(C(C)=O)c4)c(Cl)cc32)no1
InChIInChI=1S/C21H19ClN4O6S/c1-3-20-23-19(24-32-20)10-26-16-8-15(22)18(9-17(16)31-11-21(26)28)33(29,30)25-14-6-4-5-13(7-14)12(2)27/h4-9,25H,3,10-11H2,1-2H3
InChIKeyVUDHMLZAYGYULO-UHFFFAOYSA-N
MW490.93 g/mol
LogP3.21
Rot. Bonds7

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

N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106494) has the molecular formula C21H19ClN4O6S and a molecular weight of 490.93 g/mol. Its IUPAC name is N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106494
Molecular FormulaC21H19ClN4O6S
Molecular Weight490.93 g/mol
Exact Mass490.07
IUPAC NameN-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4cccc(C(C)=O)c4)c(Cl)cc32)no1
InChIInChI=1S/C21H19ClN4O6S/c1-3-20-23-19(24-32-20)10-26-16-8-15(22)18(9-17(16)31-11-21(26)28)33(29,30)25-14-6-4-5-13(7-14)12(2)27/h4-9,25H,3,10-11H2,1-2H3
InChIKeyVUDHMLZAYGYULO-UHFFFAOYSA-N
XLogP3.21
TPSA131.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.93
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-N-phenyl-1,4-benzoxazine-7-sulfonamide
CID 53106516
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
6-chloro-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(4-methylphenyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106450
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-(6-methyl-2-pyridinyl)-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106579
N-(3-acetylphenyl)-4-[(5-cyclobutyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824691
N-(4-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
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
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
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyphenyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106673
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 53106615
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-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 95085382

Frequently Asked Questions

What is the IUPAC name of N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (CID 53106494) is N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)Nc4cccc(C(C)=O)c4)c(Cl)cc32)no1.
What is the InChIKey of N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is VUDHMLZAYGYULO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O6S/c1-3-20-23-19(24-32-20)10-26-16-8-15(22)18(9-17(16)31-11-21(26)28)33(29,30)25-14-6-4-5-13(7-14)12(2)27/h4-9,25H,3,10-11H2,1-2H3.
What are the key properties of N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 490.93 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetylphenyl)-6-chloro-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).