methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

C20H32N4O4S — CID 111254629

IUPACmethyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H32N4O4S/c1-15(2)23(4)29(26,27)18-8-6-16(7-9-18)14-22-20(21-3)24-12-10-17(11-13-24)19(25)28-5/h6-9,15,17H,10-14H2,1-5H3,(H,21,22)
InChIKeyXDWCTTGJSUZURR-UHFFFAOYSA-N
MW424.57 g/mol
LogP1.68
Rot. Bonds6

About methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate

methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (PubChem CID 111254629) has the molecular formula C20H32N4O4S and a molecular weight of 424.57 g/mol. Its IUPAC name is methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
PubChem CID111254629
Molecular FormulaC20H32N4O4S
Molecular Weight424.57 g/mol
Exact Mass424.21
IUPAC Namemethyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N1CCC(C(=O)OC)CC1
InChIInChI=1S/C20H32N4O4S/c1-15(2)23(4)29(26,27)18-8-6-16(7-9-18)14-22-20(21-3)24-12-10-17(11-13-24)19(25)28-5/h6-9,15,17H,10-14H2,1-5H3,(H,21,22)
InChIKeyXDWCTTGJSUZURR-UHFFFAOYSA-N
XLogP1.68
TPSA91.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

methyl 1-[N-[[4-[(dimethylamino)methyl]phenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111252162
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111746531
3-(2-methoxyethoxymethyl)-N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746530
methyl 1-[N-[(4-bromophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111977375
methyl 1-[N-[(4-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111253577
methyl 1-[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255122
methyl 1-[N'-methyl-N-[(4-methylsulfanylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111253871
methyl 1-[N-[(6-methoxy-3-pyridinyl)methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate
CID 111252237
methyl 1-[N'-methyl-N-[(4-morpholin-4-ylphenyl)methyl]carbamimidoyl]piperidine-4-carboxylate
CID 111254357
methyl 1-[N'-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111253386
methyl 1-[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111255070
methyl 1-[N'-methyl-N-(thiophen-3-ylmethyl)carbamimidoyl]piperidine-4-carboxylate
CID 111253439

Frequently Asked Questions

What is the IUPAC name of methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate (CID 111254629) is methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is C/N=C(/NCc1ccc(S(=O)(=O)N(C)C(C)C)cc1)N1CCC(C(=O)OC)CC1.
What is the InChIKey of methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
The InChIKey is XDWCTTGJSUZURR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4S/c1-15(2)23(4)29(26,27)18-8-6-16(7-9-18)14-22-20(21-3)24-12-10-17(11-13-24)19(25)28-5/h6-9,15,17H,10-14H2,1-5H3,(H,21,22).
What are the key properties of methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate?
methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate has a molecular weight of 424.57 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[N'-methyl-N-[[4-[methyl(propan-2-yl)sulfamoyl]phenyl]methyl]carbamimidoyl]piperidine-4-carboxylate is sourced from PubChem (CID 111254629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).