3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide

C9H16N4O4S — CID 54908346

IUPAC3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC2COCCO2)c(N)n1
InChIInChI=1S/C9H16N4O4S/c1-13-5-8(9(10)12-13)18(14,15)11-4-7-6-16-2-3-17-7/h5,7,11H,2-4,6H2,1H3,(H2,10,12)
InChIKeyXWDQFOMIFOPJHK-UHFFFAOYSA-N
MW276.32 g/mol
LogP-1.30
Rot. Bonds4

About 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide

3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide (PubChem CID 54908346) has the molecular formula C9H16N4O4S and a molecular weight of 276.32 g/mol. Its IUPAC name is 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound Name3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
PubChem CID54908346
Molecular FormulaC9H16N4O4S
Molecular Weight276.32 g/mol
Exact Mass276.09
IUPAC Name3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCC2COCCO2)c(N)n1
InChIInChI=1S/C9H16N4O4S/c1-13-5-8(9(10)12-13)18(14,15)11-4-7-6-16-2-3-17-7/h5,7,11H,2-4,6H2,1H3,(H2,10,12)
InChIKeyXWDQFOMIFOPJHK-UHFFFAOYSA-N
XLogP-1.30
TPSA108.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide?
The IUPAC name of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide (CID 54908346) is 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCC2COCCO2)c(N)n1.
What is the InChIKey of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide?
The InChIKey is XWDQFOMIFOPJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4O4S/c1-13-5-8(9(10)12-13)18(14,15)11-4-7-6-16-2-3-17-7/h5,7,11H,2-4,6H2,1H3,(H2,10,12).
What are the key properties of 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide?
3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide has a molecular weight of 276.32 g/mol, XLogP of -1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 54908346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).