3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid

C16H30N4O5S — CID 153363544

IUPAC3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid
SMILESCC.Cc1c(C2CCN(C(=O)C(C)N)CC2)ccn1S(N)(=O)=O.O=CO
InChIInChI=1S/C13H22N4O3S.C2H6.CH2O2/c1-9(14)13(18)16-6-3-11(4-7-16)12-5-8-17(10(12)2)21(15,19)20;1-2;2-1-3/h5,8-9,11H,3-4,6-7,14H2,1-2H3,(H2,15,19,20);1-2H3;1H,(H,2,3)
InChIKeyBJHPIUOETQZFKV-UHFFFAOYSA-N
MW390.51 g/mol
LogP0.63
Rot. Bonds3

About 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid

3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid (PubChem CID 153363544) has the molecular formula C16H30N4O5S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid.

Molecular Properties

Compound Name3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid
PubChem CID153363544
Molecular FormulaC16H30N4O5S
Molecular Weight390.51 g/mol
Exact Mass390.19
IUPAC Name3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid
SMILESCC.Cc1c(C2CCN(C(=O)C(C)N)CC2)ccn1S(N)(=O)=O.O=CO
InChIInChI=1S/C13H22N4O3S.C2H6.CH2O2/c1-9(14)13(18)16-6-3-11(4-7-16)12-5-8-17(10(12)2)21(15,19)20;1-2;2-1-3/h5,8-9,11H,3-4,6-7,14H2,1-2H3,(H2,15,19,20);1-2H3;1H,(H,2,3)
InChIKeyBJHPIUOETQZFKV-UHFFFAOYSA-N
XLogP0.63
TPSA148.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid?
The IUPAC name of 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid (CID 153363544) is 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid.
What is the SMILES notation for 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid?
The canonical SMILES for 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid is CC.Cc1c(C2CCN(C(=O)C(C)N)CC2)ccn1S(N)(=O)=O.O=CO.
What is the InChIKey of 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid?
The InChIKey is BJHPIUOETQZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S.C2H6.CH2O2/c1-9(14)13(18)16-6-3-11(4-7-16)12-5-8-17(10(12)2)21(15,19)20;1-2;2-1-3/h5,8-9,11H,3-4,6-7,14H2,1-2H3,(H2,15,19,20);1-2H3;1H,(H,2,3).
What are the key properties of 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid?
3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid has a molecular weight of 390.51 g/mol, XLogP of 0.63, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-aminopropanoyl)piperidin-4-yl]-2-methylpyrrole-1-sulfonamide;ethane;formic acid is sourced from PubChem (CID 153363544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).