N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

C17H20N6O6S — CID 122253910

IUPACN-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCOc1nc(CNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)nc(N2CCOCC2)n1
InChIInChI=1S/C17H20N6O6S/c1-22-12-9-11(3-4-13(12)29-17(22)24)30(25,26)18-10-14-19-15(21-16(20-14)27-2)23-5-7-28-8-6-23/h3-4,9,18H,5-8,10H2,1-2H3
InChIKeyCMYDDFTUFNCPQR-UHFFFAOYSA-N
MW436.45 g/mol
LogP-0.36
Rot. Bonds6

About N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide

N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 122253910) has the molecular formula C17H20N6O6S and a molecular weight of 436.45 g/mol. Its IUPAC name is N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound NameN-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID122253910
Molecular FormulaC17H20N6O6S
Molecular Weight436.45 g/mol
Exact Mass436.12
IUPAC NameN-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCOc1nc(CNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)nc(N2CCOCC2)n1
InChIInChI=1S/C17H20N6O6S/c1-22-12-9-11(3-4-13(12)29-17(22)24)30(25,26)18-10-14-19-15(21-16(20-14)27-2)23-5-7-28-8-6-23/h3-4,9,18H,5-8,10H2,1-2H3
InChIKeyCMYDDFTUFNCPQR-UHFFFAOYSA-N
XLogP-0.36
TPSA141.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 5-0.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 122253910) is N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is COc1nc(CNS(=O)(=O)c2ccc3oc(=O)n(C)c3c2)nc(N2CCOCC2)n1.
What is the InChIKey of N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is CMYDDFTUFNCPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O6S/c1-22-12-9-11(3-4-13(12)29-17(22)24)30(25,26)18-10-14-19-15(21-16(20-14)27-2)23-5-7-28-8-6-23/h3-4,9,18H,5-8,10H2,1-2H3.
What are the key properties of N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide?
N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 436.45 g/mol, XLogP of -0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxy-6-morpholin-4-yl-1,3,5-triazin-2-yl)methyl]-3-methyl-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 122253910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).