3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

C18H17N5O4S — CID 121020128

IUPAC3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1nc(-c2cccnc2)cc1CNS(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C18H17N5O4S/c1-22-16-9-14(5-6-17(16)27-18(22)24)28(25,26)20-11-13-8-15(21-23(13)2)12-4-3-7-19-10-12/h3-10,20H,11H2,1-2H3
InChIKeyNYPMKSOMNSLBFO-UHFFFAOYSA-N
MW399.43 g/mol
LogP1.41
Rot. Bonds5

About 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide

3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (PubChem CID 121020128) has the molecular formula C18H17N5O4S and a molecular weight of 399.43 g/mol. Its IUPAC name is 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.

Molecular Properties

Compound Name3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
PubChem CID121020128
Molecular FormulaC18H17N5O4S
Molecular Weight399.43 g/mol
Exact Mass399.10
IUPAC Name3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide
SMILESCn1nc(-c2cccnc2)cc1CNS(=O)(=O)c1ccc2oc(=O)n(C)c2c1
InChIInChI=1S/C18H17N5O4S/c1-22-16-9-14(5-6-17(16)27-18(22)24)28(25,26)20-11-13-8-15(21-23(13)2)12-4-3-7-19-10-12/h3-10,20H,11H2,1-2H3
InChIKeyNYPMKSOMNSLBFO-UHFFFAOYSA-N
XLogP1.41
TPSA112.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.43
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The IUPAC name of 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide (CID 121020128) is 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide.
What is the SMILES notation for 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The canonical SMILES for 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is Cn1nc(-c2cccnc2)cc1CNS(=O)(=O)c1ccc2oc(=O)n(C)c2c1.
What is the InChIKey of 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
The InChIKey is NYPMKSOMNSLBFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4S/c1-22-16-9-14(5-6-17(16)27-18(22)24)28(25,26)20-11-13-8-15(21-23(13)2)12-4-3-7-19-10-12/h3-10,20H,11H2,1-2H3.
What are the key properties of 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide?
3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide has a molecular weight of 399.43 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methyl-3-pyridin-3-ylpyrazol-5-yl)methyl]-2-oxo-1,3-benzoxazole-5-sulfonamide is sourced from PubChem (CID 121020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).