4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide

C14H19N3O3S — CID 67813185

IUPAC4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide
SMILESC=NC(=O)c1ccc(N2CCC(N)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19N3O3S/c1-16-14(18)10-3-4-12(13(9-10)21(2,19)20)17-7-5-11(15)6-8-17/h3-4,9,11H,1,5-8,15H2,2H3
InChIKeyTZDJDYVQQLKFAT-UHFFFAOYSA-N
MW309.39 g/mol
LogP0.86
Rot. Bonds3

About 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide

4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide (PubChem CID 67813185) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide
PubChem CID67813185
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide
SMILESC=NC(=O)c1ccc(N2CCC(N)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C14H19N3O3S/c1-16-14(18)10-3-4-12(13(9-10)21(2,19)20)17-7-5-11(15)6-8-17/h3-4,9,11H,1,5-8,15H2,2H3
InChIKeyTZDJDYVQQLKFAT-UHFFFAOYSA-N
XLogP0.86
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide?
The IUPAC name of 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide (CID 67813185) is 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide is C=NC(=O)c1ccc(N2CCC(N)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide?
The InChIKey is TZDJDYVQQLKFAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-16-14(18)10-3-4-12(13(9-10)21(2,19)20)17-7-5-11(15)6-8-17/h3-4,9,11H,1,5-8,15H2,2H3.
What are the key properties of 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide?
4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide has a molecular weight of 309.39 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminopiperidin-1-yl)-N-methylidene-3-methylsulfonylbenzamide is sourced from PubChem (CID 67813185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).