1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide

C13H17N3O3S — CID 92602637

IUPAC1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide
SMILESCS(=O)(=O)N1CC=C(C(=O)NCCc2ccncc2)C1
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)16-9-5-12(10-16)13(17)15-8-4-11-2-6-14-7-3-11/h2-3,5-7H,4,8-10H2,1H3,(H,15,17)
InChIKeyVGNPCXBEOJYHDK-UHFFFAOYSA-N
MW295.36 g/mol
LogP-0.06
Rot. Bonds5

About 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide

1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide (PubChem CID 92602637) has the molecular formula C13H17N3O3S and a molecular weight of 295.36 g/mol. Its IUPAC name is 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide.

Molecular Properties

Compound Name1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide
PubChem CID92602637
Molecular FormulaC13H17N3O3S
Molecular Weight295.36 g/mol
Exact Mass295.10
IUPAC Name1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide
SMILESCS(=O)(=O)N1CC=C(C(=O)NCCc2ccncc2)C1
InChIInChI=1S/C13H17N3O3S/c1-20(18,19)16-9-5-12(10-16)13(17)15-8-4-11-2-6-14-7-3-11/h2-3,5-7H,4,8-10H2,1H3,(H,15,17)
InChIKeyVGNPCXBEOJYHDK-UHFFFAOYSA-N
XLogP-0.06
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide?
The IUPAC name of 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide (CID 92602637) is 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide.
What is the SMILES notation for 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide?
The canonical SMILES for 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide is CS(=O)(=O)N1CC=C(C(=O)NCCc2ccncc2)C1.
What is the InChIKey of 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide?
The InChIKey is VGNPCXBEOJYHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3S/c1-20(18,19)16-9-5-12(10-16)13(17)15-8-4-11-2-6-14-7-3-11/h2-3,5-7H,4,8-10H2,1H3,(H,15,17).
What are the key properties of 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide?
1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide has a molecular weight of 295.36 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfonyl-N-(2-pyridin-4-ylethyl)-2,5-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 92602637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).