ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

C19H30N4O4S — CID 111329658

IUPACethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H30N4O4S/c1-3-27-19(24)23-13-10-16(11-14-23)22-18(20-2)21-12-7-15-28(25,26)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,20,21,22)
InChIKeyNQDYVAAAXGXZLI-UHFFFAOYSA-N
MW410.54 g/mol
LogP1.64
Rot. Bonds7

About ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate

ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (PubChem CID 111329658) has the molecular formula C19H30N4O4S and a molecular weight of 410.54 g/mol. Its IUPAC name is ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
PubChem CID111329658
Molecular FormulaC19H30N4O4S
Molecular Weight410.54 g/mol
Exact Mass410.20
IUPAC Nameethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N/C(=N/C)NCCCS(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C19H30N4O4S/c1-3-27-19(24)23-13-10-16(11-14-23)22-18(20-2)21-12-7-15-28(25,26)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,20,21,22)
InChIKeyNQDYVAAAXGXZLI-UHFFFAOYSA-N
XLogP1.64
TPSA100.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.54
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

Analyze ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-(benzenesulfonyl)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318790
1-[3-(benzenesulfonyl)propyl]-3-cyclohexyl-2-methylguanidine
CID 110957518
ethyl 4-[[N-(2-benzamidoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327510
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328242
ethyl 4-[(N-benzyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate
CID 111328198
ethyl 4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328313
ethyl 4-[(N-butyl-N'-methylcarbamimidoyl)amino]piperidine-1-carboxylate;hydroiodide
CID 111328241
ethyl 4-[[N'-methyl-N-[2-(N-methylanilino)ethyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329164
ethyl 4-[[N-[2-(benzenesulfinyl)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111785132
ethyl 4-[[N'-methyl-N-(2-methylsulfonylethyl)carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111328647
ethyl 4-[[N-(2-anilino-2-oxoethyl)-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111327744
ethyl 4-[[N'-methyl-N-[2-[(4-methylphenyl)sulfonylamino]ethyl]carbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate (CID 111329658) is ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(N/C(=N/C)NCCCS(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
The InChIKey is NQDYVAAAXGXZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O4S/c1-3-27-19(24)23-13-10-16(11-14-23)22-18(20-2)21-12-7-15-28(25,26)17-8-5-4-6-9-17/h4-6,8-9,16H,3,7,10-15H2,1-2H3,(H2,20,21,22).
What are the key properties of ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate has a molecular weight of 410.54 g/mol, XLogP of 1.64, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[N-[3-(benzenesulfonyl)propyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 111329658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).