2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane

C20H33N3O5S — CID 159039422

IUPAC2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane
SMILESC.C.CC(=O)OCCOc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(C)n1
InChIInChI=1S/C18H25N3O5S.2CH4/c1-13(22)25-10-11-26-17-12-16(21(5)19-17)20-27(23,24)15-8-6-14(7-9-15)18(2,3)4;;/h6-9,12,20H,10-11H2,1-5H3;2*1H4
InChIKeyJVWCYHSBGJNOJY-UHFFFAOYSA-N
MW427.57 g/mol
LogP3.73
Rot. Bonds7

About 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane

2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane (PubChem CID 159039422) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane.

Molecular Properties

Compound Name2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane
PubChem CID159039422
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Name2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane
SMILESC.C.CC(=O)OCCOc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(C)n1
InChIInChI=1S/C18H25N3O5S.2CH4/c1-13(22)25-10-11-26-17-12-16(21(5)19-17)20-27(23,24)15-8-6-14(7-9-15)18(2,3)4;;/h6-9,12,20H,10-11H2,1-5H3;2*1H4
InChIKeyJVWCYHSBGJNOJY-UHFFFAOYSA-N
XLogP3.73
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane?
The IUPAC name of 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane (CID 159039422) is 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane.
What is the SMILES notation for 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane?
The canonical SMILES for 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane is C.C.CC(=O)OCCOc1cc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)n(C)n1.
What is the InChIKey of 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane?
The InChIKey is JVWCYHSBGJNOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5S.2CH4/c1-13(22)25-10-11-26-17-12-16(21(5)19-17)20-27(23,24)15-8-6-14(7-9-15)18(2,3)4;;/h6-9,12,20H,10-11H2,1-5H3;2*1H4.
What are the key properties of 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane?
2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane has a molecular weight of 427.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-tert-butylphenyl)sulfonylamino]-1-methylpyrazol-3-yl]oxyethyl acetate;methane is sourced from PubChem (CID 159039422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).