1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide

C15H22N2O3S2 — CID 50967291

IUPAC1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCN(Cc1ccc(C)s1)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H22N2O3S2/c1-4-9-16(11-13-8-7-12(2)21-13)15(18)14-6-5-10-17(14)22(3,19)20/h4,7-8,14H,1,5-6,9-11H2,2-3H3
InChIKeyFLJGYXSHFDMFOD-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.00
Rot. Bonds6

About 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide

1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide (PubChem CID 50967291) has the molecular formula C15H22N2O3S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
PubChem CID50967291
Molecular FormulaC15H22N2O3S2
Molecular Weight342.49 g/mol
Exact Mass342.11
IUPAC Name1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide
SMILESC=CCN(Cc1ccc(C)s1)C(=O)C1CCCN1S(C)(=O)=O
InChIInChI=1S/C15H22N2O3S2/c1-4-9-16(11-13-8-7-12(2)21-13)15(18)14-6-5-10-17(14)22(3,19)20/h4,7-8,14H,1,5-6,9-11H2,2-3H3
InChIKeyFLJGYXSHFDMFOD-UHFFFAOYSA-N
XLogP2.00
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide (CID 50967291) is 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide is C=CCN(Cc1ccc(C)s1)C(=O)C1CCCN1S(C)(=O)=O.
What is the InChIKey of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
The InChIKey is FLJGYXSHFDMFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3S2/c1-4-9-16(11-13-8-7-12(2)21-13)15(18)14-6-5-10-17(14)22(3,19)20/h4,7-8,14H,1,5-6,9-11H2,2-3H3.
What are the key properties of 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide?
1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide has a molecular weight of 342.49 g/mol, XLogP of 2.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-[(5-methylthiophen-2-yl)methyl]-N-prop-2-enylpyrrolidine-2-carboxamide is sourced from PubChem (CID 50967291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).