N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

C12H20N2O4S2 — CID 146211911

IUPACN-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=C/C(=C\C)S(=O)(=O)N1CC[C@H](CNS(=O)(=O)C=C)C1
InChIInChI=1S/C12H20N2O4S2/c1-4-12(5-2)20(17,18)14-8-7-11(10-14)9-13-19(15,16)6-3/h4-6,11,13H,1,3,7-10H2,2H3/b12-5+/t11-/m1/s1
InChIKeyJTNCJRQDOJNNJD-UMQYOCJBSA-N
MW320.44 g/mol
LogP0.79
Rot. Bonds7

About N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide

N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (PubChem CID 146211911) has the molecular formula C12H20N2O4S2 and a molecular weight of 320.44 g/mol. Its IUPAC name is N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.

Molecular Properties

Compound NameN-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
PubChem CID146211911
Molecular FormulaC12H20N2O4S2
Molecular Weight320.44 g/mol
Exact Mass320.09
IUPAC NameN-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
SMILESC=C/C(=C\C)S(=O)(=O)N1CC[C@H](CNS(=O)(=O)C=C)C1
InChIInChI=1S/C12H20N2O4S2/c1-4-12(5-2)20(17,18)14-8-7-11(10-14)9-13-19(15,16)6-3/h4-6,11,13H,1,3,7-10H2,2H3/b12-5+/t11-/m1/s1
InChIKeyJTNCJRQDOJNNJD-UMQYOCJBSA-N
XLogP0.79
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 79673210
CID 79673210
CID 79673306
CID 79673306
CID 80563573
CID 80563573
CID 103576259
CID 103576259
CID 104462541
CID 104462541
CID 119972111
CID 119972111
CID 119972112
CID 119972112
CID 119977797
CID 119977797
CID 119977798
CID 119977798
CID 120721054
CID 120721054

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The IUPAC name of N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide (CID 146211911) is N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide.
What is the SMILES notation for N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The canonical SMILES for N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is C=C/C(=C\C)S(=O)(=O)N1CC[C@H](CNS(=O)(=O)C=C)C1.
What is the InChIKey of N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
The InChIKey is JTNCJRQDOJNNJD-UMQYOCJBSA-N. The full InChI is InChI=1S/C12H20N2O4S2/c1-4-12(5-2)20(17,18)14-8-7-11(10-14)9-13-19(15,16)6-3/h4-6,11,13H,1,3,7-10H2,2H3/b12-5+/t11-/m1/s1.
What are the key properties of N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide?
N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide has a molecular weight of 320.44 g/mol, XLogP of 0.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-1-[(3E)-penta-1,3-dien-3-yl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide is sourced from PubChem (CID 146211911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).