N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide

C18H28N4O3S — CID 111059251

IUPACN'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C/N=C(\N)N3CCOCC3)cc2)C1
InChIInChI=1S/C18H28N4O3S/c1-15-3-2-8-22(14-15)26(23,24)17-6-4-16(5-7-17)13-20-18(19)21-9-11-25-12-10-21/h4-7,15H,2-3,8-14H2,1H3,(H2,19,20)
InChIKeySYJPXPXWRYETFV-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.25
Rot. Bonds4

About N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide

N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide (PubChem CID 111059251) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide
PubChem CID111059251
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC NameN'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide
SMILESCC1CCCN(S(=O)(=O)c2ccc(C/N=C(\N)N3CCOCC3)cc2)C1
InChIInChI=1S/C18H28N4O3S/c1-15-3-2-8-22(14-15)26(23,24)17-6-4-16(5-7-17)13-20-18(19)21-9-11-25-12-10-21/h4-7,15H,2-3,8-14H2,1H3,(H2,19,20)
InChIKeySYJPXPXWRYETFV-UHFFFAOYSA-N
XLogP1.25
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.25
H-Bond Donors ≤ 51
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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Related Compounds

2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111059257
[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]-morpholin-4-ylmethanone
CID 40791712
1-(4-methoxyphenyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine;hydroiodide
CID 111059244
N'-[(4-piperidin-1-ylsulfonylphenyl)methyl]thiomorpholine-4-carboximidamide
CID 111066755
4-[[[amino-(3-methylpiperidin-1-yl)methylidene]amino]methyl]benzamide
CID 111030232
1-tert-butyl-3-ethyl-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 110964941
1-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]sulfonylazepane
CID 3184670
N'-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide
CID 111072739
1-ethyl-3-(2-methylcyclopropyl)-2-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111961057
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967
N'-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111816739
1-ethylsulfonyl-4-[4-[(3S)-3-methylpiperidin-1-yl]sulfonylphenyl]sulfonylpiperazine
CID 1452453

Frequently Asked Questions

What is the IUPAC name of N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide?
The IUPAC name of N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide (CID 111059251) is N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide.
What is the SMILES notation for N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide?
The canonical SMILES for N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide is CC1CCCN(S(=O)(=O)c2ccc(C/N=C(\N)N3CCOCC3)cc2)C1.
What is the InChIKey of N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide?
The InChIKey is SYJPXPXWRYETFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-15-3-2-8-22(14-15)26(23,24)17-6-4-16(5-7-17)13-20-18(19)21-9-11-25-12-10-21/h4-7,15H,2-3,8-14H2,1H3,(H2,19,20).
What are the key properties of N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide?
N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide has a molecular weight of 380.51 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-(3-methylpiperidin-1-yl)sulfonylphenyl]methyl]morpholine-4-carboximidamide is sourced from PubChem (CID 111059251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).