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

C23H24N4O5S — CID 53106758

IUPAC4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)c1
InChIInChI=1S/C23H24N4O5S/c1-14-4-3-5-16(8-14)11-24-33(29,30)20-10-19-18(9-15(20)2)27(22(28)13-31-19)12-21-25-23(32-26-21)17-6-7-17/h3-5,8-10,17,24H,6-7,11-13H2,1-2H3
InChIKeyXDGWCRHSYPJYSC-UHFFFAOYSA-N
MW468.54 g/mol
LogP2.97
Rot. Bonds7

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

4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide (PubChem CID 53106758) has the molecular formula C23H24N4O5S and a molecular weight of 468.54 g/mol. Its IUPAC name is 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.

Molecular Properties

Compound Name4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
PubChem CID53106758
Molecular FormulaC23H24N4O5S
Molecular Weight468.54 g/mol
Exact Mass468.15
IUPAC Name4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide
SMILESCc1cccc(CNS(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)c1
InChIInChI=1S/C23H24N4O5S/c1-14-4-3-5-16(8-14)11-24-33(29,30)20-10-19-18(9-15(20)2)27(22(28)13-31-19)12-21-25-23(32-26-21)17-6-7-17/h3-5,8-10,17,24H,6-7,11-13H2,1-2H3
InChIKeyXDGWCRHSYPJYSC-UHFFFAOYSA-N
XLogP2.97
TPSA114.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.54
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The IUPAC name of 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) is 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide.
What is the SMILES notation for 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The canonical SMILES for 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is Cc1cccc(CNS(=O)(=O)c2cc3c(cc2C)N(Cc2noc(C4CC4)n2)C(=O)CO3)c1.
What is the InChIKey of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
The InChIKey is XDGWCRHSYPJYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O5S/c1-14-4-3-5-16(8-14)11-24-33(29,30)20-10-19-18(9-15(20)2)27(22(28)13-31-19)12-21-25-23(32-26-21)17-6-7-17/h3-5,8-10,17,24H,6-7,11-13H2,1-2H3.
What are the key properties of 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide?
4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide has a molecular weight of 468.54 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-6-methyl-N-[(3-methylphenyl)methyl]-3-oxo-1,4-benzoxazine-7-sulfonamide is sourced from PubChem (CID 53106758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).