(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide

C17H23N3O3S2 — CID 58084255

IUPAC(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide
SMILESCC/C(=N\[S@](=O)C(C)(C)C)c1ccn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H23N3O3S2/c1-6-15(19-24(21)17(3,4)5)16-11-12-20(18-16)25(22,23)14-9-7-13(2)8-10-14/h7-12H,6H2,1-5H3/b19-15+/t24-/m1/s1
InChIKeyJPTQHRATEKYAIQ-SIAYCOCNSA-N
MW381.52 g/mol
LogP3.09
Rot. Bonds5

About (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide

(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide (PubChem CID 58084255) has the molecular formula C17H23N3O3S2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide
PubChem CID58084255
Molecular FormulaC17H23N3O3S2
Molecular Weight381.52 g/mol
Exact Mass381.12
IUPAC Name(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide
SMILESCC/C(=N\[S@](=O)C(C)(C)C)c1ccn(S(=O)(=O)c2ccc(C)cc2)n1
InChIInChI=1S/C17H23N3O3S2/c1-6-15(19-24(21)17(3,4)5)16-11-12-20(18-16)25(22,23)14-9-7-13(2)8-10-14/h7-12H,6H2,1-5H3/b19-15+/t24-/m1/s1
InChIKeyJPTQHRATEKYAIQ-SIAYCOCNSA-N
XLogP3.09
TPSA81.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide?
The IUPAC name of (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide (CID 58084255) is (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide is CC/C(=N\[S@](=O)C(C)(C)C)c1ccn(S(=O)(=O)c2ccc(C)cc2)n1.
What is the InChIKey of (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide?
The InChIKey is JPTQHRATEKYAIQ-SIAYCOCNSA-N. The full InChI is InChI=1S/C17H23N3O3S2/c1-6-15(19-24(21)17(3,4)5)16-11-12-20(18-16)25(22,23)14-9-7-13(2)8-10-14/h7-12H,6H2,1-5H3/b19-15+/t24-/m1/s1.
What are the key properties of (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide?
(NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide has a molecular weight of 381.52 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-2-methyl-N-[1-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propylidene]propane-2-sulfinamide is sourced from PubChem (CID 58084255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).