N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide

C16H21ClN4O3S — CID 126593150

IUPACN'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide
SMILESC=Cc1cc(Cl)cc(/N=C(\N)C(=O)C2CCN(S(=O)(=O)NC)CC2)c1
InChIInChI=1S/C16H21ClN4O3S/c1-3-11-8-13(17)10-14(9-11)20-16(18)15(22)12-4-6-21(7-5-12)25(23,24)19-2/h3,8-10,12,19H,1,4-7H2,2H3,(H2,18,20)
InChIKeyWALMOXOIMLBHLP-UHFFFAOYSA-N
MW384.89 g/mol
LogP1.72
Rot. Bonds6

About N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide

N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide (PubChem CID 126593150) has the molecular formula C16H21ClN4O3S and a molecular weight of 384.89 g/mol. Its IUPAC name is N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide.

Molecular Properties

Compound NameN'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide
PubChem CID126593150
Molecular FormulaC16H21ClN4O3S
Molecular Weight384.89 g/mol
Exact Mass384.10
IUPAC NameN'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide
SMILESC=Cc1cc(Cl)cc(/N=C(\N)C(=O)C2CCN(S(=O)(=O)NC)CC2)c1
InChIInChI=1S/C16H21ClN4O3S/c1-3-11-8-13(17)10-14(9-11)20-16(18)15(22)12-4-6-21(7-5-12)25(23,24)19-2/h3,8-10,12,19H,1,4-7H2,2H3,(H2,18,20)
InChIKeyWALMOXOIMLBHLP-UHFFFAOYSA-N
XLogP1.72
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.89
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide?
The IUPAC name of N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide (CID 126593150) is N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide.
What is the SMILES notation for N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide?
The canonical SMILES for N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide is C=Cc1cc(Cl)cc(/N=C(\N)C(=O)C2CCN(S(=O)(=O)NC)CC2)c1.
What is the InChIKey of N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide?
The InChIKey is WALMOXOIMLBHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4O3S/c1-3-11-8-13(17)10-14(9-11)20-16(18)15(22)12-4-6-21(7-5-12)25(23,24)19-2/h3,8-10,12,19H,1,4-7H2,2H3,(H2,18,20).
What are the key properties of N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide?
N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide has a molecular weight of 384.89 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-chloro-5-ethenylphenyl)-2-[1-(methylsulfamoyl)piperidin-4-yl]-2-oxoethanimidamide is sourced from PubChem (CID 126593150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).