2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide

C16H24ClN3O2S — CID 169368298

IUPAC2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1/N=C(/N)CCl
InChIInChI=1S/C16H24ClN3O2S/c1-12(2)23(21,22)15-7-6-13(20-8-4-3-5-9-20)10-14(15)19-16(18)11-17/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,18,19)
InChIKeyJJMRFLOLYRIPAA-UHFFFAOYSA-N
MW357.91 g/mol
LogP3.09
Rot. Bonds5

About 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide

2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide (PubChem CID 169368298) has the molecular formula C16H24ClN3O2S and a molecular weight of 357.91 g/mol. Its IUPAC name is 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
PubChem CID169368298
Molecular FormulaC16H24ClN3O2S
Molecular Weight357.91 g/mol
Exact Mass357.13
IUPAC Name2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide
SMILESCC(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1/N=C(/N)CCl
InChIInChI=1S/C16H24ClN3O2S/c1-12(2)23(21,22)15-7-6-13(20-8-4-3-5-9-20)10-14(15)19-16(18)11-17/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,18,19)
InChIKeyJJMRFLOLYRIPAA-UHFFFAOYSA-N
XLogP3.09
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.91
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide?
The IUPAC name of 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide (CID 169368298) is 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide.
What is the SMILES notation for 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide?
The canonical SMILES for 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide is CC(C)S(=O)(=O)c1ccc(N2CCCCC2)cc1/N=C(/N)CCl.
What is the InChIKey of 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide?
The InChIKey is JJMRFLOLYRIPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O2S/c1-12(2)23(21,22)15-7-6-13(20-8-4-3-5-9-20)10-14(15)19-16(18)11-17/h6-7,10,12H,3-5,8-9,11H2,1-2H3,(H2,18,19).
What are the key properties of 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide?
2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide has a molecular weight of 357.91 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-(5-piperidin-1-yl-2-propan-2-ylsulfonylphenyl)ethanimidamide is sourced from PubChem (CID 169368298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).