1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine

C14H23N3O2S — CID 61476242

IUPAC1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCCN1CCCC(Nc2ccc(S(C)(=O)=O)cc2N)C1
InChIInChI=1S/C14H23N3O2S/c1-3-17-8-4-5-11(10-17)16-14-7-6-12(9-13(14)15)20(2,18)19/h6-7,9,11,16H,3-5,8,10,15H2,1-2H3
InChIKeyPTBXYNJAKBVMIH-UHFFFAOYSA-N
MW297.42 g/mol
LogP1.57
Rot. Bonds4

About 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine

1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine (PubChem CID 61476242) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
PubChem CID61476242
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine
SMILESCCN1CCCC(Nc2ccc(S(C)(=O)=O)cc2N)C1
InChIInChI=1S/C14H23N3O2S/c1-3-17-8-4-5-11(10-17)16-14-7-6-12(9-13(14)15)20(2,18)19/h6-7,9,11,16H,3-5,8,10,15H2,1-2H3
InChIKeyPTBXYNJAKBVMIH-UHFFFAOYSA-N
XLogP1.57
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine?
The IUPAC name of 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine (CID 61476242) is 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine?
The canonical SMILES for 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine is CCN1CCCC(Nc2ccc(S(C)(=O)=O)cc2N)C1.
What is the InChIKey of 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine?
The InChIKey is PTBXYNJAKBVMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-17-8-4-5-11(10-17)16-14-7-6-12(9-13(14)15)20(2,18)19/h6-7,9,11,16H,3-5,8,10,15H2,1-2H3.
What are the key properties of 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine?
1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine has a molecular weight of 297.42 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1-ethylpiperidin-3-yl)-4-methylsulfonylbenzene-1,2-diamine is sourced from PubChem (CID 61476242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).