2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide

C13H20N4O3S — CID 124621585

IUPAC2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide
SMILESC=C(C)CS(=O)(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C13H20N4O3S/c1-10(2)9-21(19,20)15-11-5-4-7-17(13(11)18)12-6-8-16(3)14-12/h6,8,11,15H,1,4-5,7,9H2,2-3H3/t11-/m1/s1
InChIKeyAMOIKEXKOBKSSY-LLVKDONJSA-N
MW312.40 g/mol
LogP0.41
Rot. Bonds5

About 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide

2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide (PubChem CID 124621585) has the molecular formula C13H20N4O3S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide.

Molecular Properties

Compound Name2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide
PubChem CID124621585
Molecular FormulaC13H20N4O3S
Molecular Weight312.40 g/mol
Exact Mass312.13
IUPAC Name2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide
SMILESC=C(C)CS(=O)(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O
InChIInChI=1S/C13H20N4O3S/c1-10(2)9-21(19,20)15-11-5-4-7-17(13(11)18)12-6-8-16(3)14-12/h6,8,11,15H,1,4-5,7,9H2,2-3H3/t11-/m1/s1
InChIKeyAMOIKEXKOBKSSY-LLVKDONJSA-N
XLogP0.41
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide?
The IUPAC name of 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide (CID 124621585) is 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide.
What is the SMILES notation for 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide?
The canonical SMILES for 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide is C=C(C)CS(=O)(=O)N[C@@H]1CCCN(c2ccn(C)n2)C1=O.
What is the InChIKey of 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide?
The InChIKey is AMOIKEXKOBKSSY-LLVKDONJSA-N. The full InChI is InChI=1S/C13H20N4O3S/c1-10(2)9-21(19,20)15-11-5-4-7-17(13(11)18)12-6-8-16(3)14-12/h6,8,11,15H,1,4-5,7,9H2,2-3H3/t11-/m1/s1.
What are the key properties of 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide?
2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide has a molecular weight of 312.40 g/mol, XLogP of 0.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(3R)-1-(1-methylpyrazol-3-yl)-2-oxopiperidin-3-yl]prop-2-ene-1-sulfonamide is sourced from PubChem (CID 124621585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).