3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide

C18H28N2O3S — CID 46943440

IUPAC3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)C1(C)CCN(CCS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H28N2O3S/c1-4-10-19-17(21)18(3)9-11-20(14-18)12-13-24(22,23)16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,19,21)
InChIKeyJICRRMKQNCPJKU-UHFFFAOYSA-N
MW352.50 g/mol
LogP2.01
Rot. Bonds7

About 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide

3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide (PubChem CID 46943440) has the molecular formula C18H28N2O3S and a molecular weight of 352.50 g/mol. Its IUPAC name is 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide
PubChem CID46943440
Molecular FormulaC18H28N2O3S
Molecular Weight352.50 g/mol
Exact Mass352.18
IUPAC Name3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide
SMILESCCCNC(=O)C1(C)CCN(CCS(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C18H28N2O3S/c1-4-10-19-17(21)18(3)9-11-20(14-18)12-13-24(22,23)16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,19,21)
InChIKeyJICRRMKQNCPJKU-UHFFFAOYSA-N
XLogP2.01
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.50
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide?
The IUPAC name of 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide (CID 46943440) is 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide.
What is the SMILES notation for 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide?
The canonical SMILES for 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide is CCCNC(=O)C1(C)CCN(CCS(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide?
The InChIKey is JICRRMKQNCPJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3S/c1-4-10-19-17(21)18(3)9-11-20(14-18)12-13-24(22,23)16-7-5-15(2)6-8-16/h5-8H,4,9-14H2,1-3H3,(H,19,21).
What are the key properties of 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide?
3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide has a molecular weight of 352.50 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(4-methylphenyl)sulfonylethyl]-N-propylpyrrolidine-3-carboxamide is sourced from PubChem (CID 46943440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).