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

C20H20N4O5S — CID 50825213

IUPACN-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc32)no1
InChIInChI=1S/C20H20N4O5S/c1-14-21-19(22-29-14)12-24-17-10-16(8-9-18(17)28-13-20(24)25)30(26,27)23(2)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
InChIKeyANTKWIPHXNIXFV-UHFFFAOYSA-N
MW428.47 g/mol
LogP2.12
Rot. Bonds6

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

N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (PubChem CID 50825213) has the molecular formula C20H20N4O5S and a molecular weight of 428.47 g/mol. Its IUPAC name is N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.

Molecular Properties

Compound NameN-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
PubChem CID50825213
Molecular FormulaC20H20N4O5S
Molecular Weight428.47 g/mol
Exact Mass428.12
IUPAC NameN-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide
SMILESCc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc32)no1
InChIInChI=1S/C20H20N4O5S/c1-14-21-19(22-29-14)12-24-17-10-16(8-9-18(17)28-13-20(24)25)30(26,27)23(2)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3
InChIKeyANTKWIPHXNIXFV-UHFFFAOYSA-N
XLogP2.12
TPSA105.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.47
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The IUPAC name of N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide (CID 50825213) is N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide.
What is the SMILES notation for N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The canonical SMILES for N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is Cc1nc(CN2C(=O)COc3ccc(S(=O)(=O)N(C)Cc4ccccc4)cc32)no1.
What is the InChIKey of N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
The InChIKey is ANTKWIPHXNIXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5S/c1-14-21-19(22-29-14)12-24-17-10-16(8-9-18(17)28-13-20(24)25)30(26,27)23(2)11-15-6-4-3-5-7-15/h3-10H,11-13H2,1-2H3.
What are the key properties of N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide?
N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide has a molecular weight of 428.47 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-3-oxo-1,4-benzoxazine-6-sulfonamide is sourced from PubChem (CID 50825213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).