N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide

C15H23N3O3S — CID 111065176

IUPACN'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide
SMILESN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C15H23N3O3S/c16-15(18-8-10-21-11-9-18)17-7-4-12-22(19,20)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H2,16,17)
InChIKeySJTCLWUMVQWVSP-UHFFFAOYSA-N
MW325.43 g/mol
LogP0.64
Rot. Bonds6

About N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide

N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide (PubChem CID 111065176) has the molecular formula C15H23N3O3S and a molecular weight of 325.43 g/mol. Its IUPAC name is N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide
PubChem CID111065176
Molecular FormulaC15H23N3O3S
Molecular Weight325.43 g/mol
Exact Mass325.15
IUPAC NameN'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide
SMILESN/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CCOCC1
InChIInChI=1S/C15H23N3O3S/c16-15(18-8-10-21-11-9-18)17-7-4-12-22(19,20)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H2,16,17)
InChIKeySJTCLWUMVQWVSP-UHFFFAOYSA-N
XLogP0.64
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-benzylsulfonylpropyl)-1-(3-morpholin-4-ylpropyl)guanidine
CID 111065206
N'-[2-(benzenesulfonyl)ethyl]morpholine-4-carboximidamide
CID 111065084
N'-[3-(2-phenylethoxy)propyl]morpholine-4-carboximidamide;hydroiodide
CID 56801703
N'-[4-(4-benzylpiperidin-1-yl)butyl]morpholine-4-carboximidamide;hydroiodide
CID 111807931
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine
CID 111187965
2-(3-benzylsulfonylpropyl)-1-ethyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111187964
N'-(2-ethylsulfonylethyl)morpholine-4-carboximidamide
CID 111100374
N'-[2-(2-fluorophenyl)sulfonylethyl]morpholine-4-carboximidamide
CID 111813018
N'-(2-phenylsulfanylethyl)morpholine-4-carboximidamide
CID 111033052
N'-(2,3-diphenylpropyl)morpholine-4-carboximidamide
CID 111799880
N'-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]morpholine-4-carboximidamide
CID 111083219
N'-(3-benzylsulfonylpropyl)-N-ethylpyrrolidine-1-carboximidamide;hydroiodide
CID 110956201

Frequently Asked Questions

What is the IUPAC name of N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide?
The IUPAC name of N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide (CID 111065176) is N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide.
What is the SMILES notation for N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide?
The canonical SMILES for N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide is N/C(=N\CCCS(=O)(=O)Cc1ccccc1)N1CCOCC1.
What is the InChIKey of N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide?
The InChIKey is SJTCLWUMVQWVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S/c16-15(18-8-10-21-11-9-18)17-7-4-12-22(19,20)13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H2,16,17).
What are the key properties of N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide?
N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide has a molecular weight of 325.43 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-benzylsulfonylpropyl)morpholine-4-carboximidamide is sourced from PubChem (CID 111065176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).