4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide

C13H19N3O3S — CID 75377562

IUPAC4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide
SMILESCCC(C(C)C)S(=O)(=O)NC(=O)c1cc(C#N)cn1C
InChIInChI=1S/C13H19N3O3S/c1-5-12(9(2)3)20(18,19)15-13(17)11-6-10(7-14)8-16(11)4/h6,8-9,12H,5H2,1-4H3,(H,15,17)
InChIKeyDCJKMWVHTYRGGK-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.39
Rot. Bonds5

About 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide

4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide (PubChem CID 75377562) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide.

Molecular Properties

Compound Name4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide
PubChem CID75377562
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide
SMILESCCC(C(C)C)S(=O)(=O)NC(=O)c1cc(C#N)cn1C
InChIInChI=1S/C13H19N3O3S/c1-5-12(9(2)3)20(18,19)15-13(17)11-6-10(7-14)8-16(11)4/h6,8-9,12H,5H2,1-4H3,(H,15,17)
InChIKeyDCJKMWVHTYRGGK-UHFFFAOYSA-N
XLogP1.39
TPSA91.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide?
The IUPAC name of 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide (CID 75377562) is 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide.
What is the SMILES notation for 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide?
The canonical SMILES for 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide is CCC(C(C)C)S(=O)(=O)NC(=O)c1cc(C#N)cn1C.
What is the InChIKey of 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide?
The InChIKey is DCJKMWVHTYRGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-5-12(9(2)3)20(18,19)15-13(17)11-6-10(7-14)8-16(11)4/h6,8-9,12H,5H2,1-4H3,(H,15,17).
What are the key properties of 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide?
4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide has a molecular weight of 297.38 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-N-(2-methylpentan-3-ylsulfonyl)pyrrole-2-carboxamide is sourced from PubChem (CID 75377562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).