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

C18H24N4O5S — CID 95085382

IUPACN-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N[C@H](C)CC)c(C)cc32)no1
InChIInChI=1S/C18H24N4O5S/c1-5-12(4)21-28(24,25)15-8-14-13(7-11(15)3)22(18(23)10-26-14)9-16-19-17(6-2)27-20-16/h7-8,12,21H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyBANAOVQRFIPYBD-GFCCVEGCSA-N
MW408.48 g/mol
LogP1.94
Rot. Bonds7

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

N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 95085382) has the molecular formula C18H24N4O5S and a molecular weight of 408.48 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID95085382
Molecular FormulaC18H24N4O5S
Molecular Weight408.48 g/mol
Exact Mass408.15
IUPAC NameN-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N[C@H](C)CC)c(C)cc32)no1
InChIInChI=1S/C18H24N4O5S/c1-5-12(4)21-28(24,25)15-8-14-13(7-11(15)3)22(18(23)10-26-14)9-16-19-17(6-2)27-20-16/h7-8,12,21H,5-6,9-10H2,1-4H3/t12-/m1/s1
InChIKeyBANAOVQRFIPYBD-GFCCVEGCSA-N
XLogP1.94
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-7-pyrrolidin-1-ylsulfonyl-1,4-benzoxazin-3-one
CID 53106615
4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-methoxyethyl)-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106637
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
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-(4-ethoxyphenyl)-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide
CID 53106612
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]-6-methyl-3-oxo-N-[3-(trifluoromethyl)phenyl]-1,4-benzoxazine-7-sulfonamide
CID 53106576
N-ethyl-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
CID 50824524
ethyl (3R)-1-[[4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazin-7-yl]sulfonyl]piperidine-3-carboxylate
CID 95085388
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-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-N-(4-propan-2-ylphenyl)-1,4-benzoxazine-7-sulfonamide
CID 53106732
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 N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 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) is N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is CCc1nc(CN2C(=O)COc3cc(S(=O)(=O)N[C@H](C)CC)c(C)cc32)no1.
What is the InChIKey of N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is BANAOVQRFIPYBD-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H24N4O5S/c1-5-12(4)21-28(24,25)15-8-14-13(7-11(15)3)22(18(23)10-26-14)9-16-19-17(6-2)27-20-16/h7-8,12,21H,5-6,9-10H2,1-4H3/t12-/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide?
N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 408.48 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-4-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 95085382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).