ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride

C28H40ClN5O4S — CID 139707149

IUPACethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3CCS(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N5O4S.ClH/c1-2-37-27(34)21-31-14-12-26(23(20-31)13-19-38(35,36)25-6-4-3-5-7-25)33-17-15-32(16-18-33)24-10-8-22(9-11-24)28(29)30;/h3-11,23,26H,2,12-21H2,1H3,(H3,29,30);1H
InChIKeyIZXKOQIUDCKSAV-UHFFFAOYSA-N
MW578.18 g/mol
LogP2.63
Rot. Bonds10

About ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride

ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride (PubChem CID 139707149) has the molecular formula C28H40ClN5O4S and a molecular weight of 578.18 g/mol. Its IUPAC name is ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
PubChem CID139707149
Molecular FormulaC28H40ClN5O4S
Molecular Weight578.18 g/mol
Exact Mass577.25
IUPAC Nameethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3CCS(=O)(=O)c3ccccc3)CC2)cc1
InChIInChI=1S/C28H39N5O4S.ClH/c1-2-37-27(34)21-31-14-12-26(23(20-31)13-19-38(35,36)25-6-4-3-5-7-25)33-17-15-32(16-18-33)24-10-8-22(9-11-24)28(29)30;/h3-11,23,26H,2,12-21H2,1H3,(H3,29,30);1H
InChIKeyIZXKOQIUDCKSAV-UHFFFAOYSA-N
XLogP2.63
TPSA120.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.18
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride with MolForge

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Related Compounds

methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
CID 22444759
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 22444760
3-[4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(carboxymethyl)piperidin-3-yl]propanoic acid;hydrochloride
CID 67690311
ethyl 2-[4-[4-(4-carbamimidoylphenyl)-3-oxopiperazin-1-yl]piperidin-1-yl]acetate;hydrochloride
CID 70260191
ethyl 2-[3-[3-(benzylamino)-3-oxopropyl]-4-[4-(4-cyanophenyl)piperazin-1-yl]piperidin-1-yl]acetate
CID 139707147
tert-butyl 3-[4-[4-(4-cyanophenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidin-3-yl]propanoate
CID 139707161
ethyl 2-(4-phenylpiperazin-1-yl)acetate
CID 3044259
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
ethyl 2-[4-[4-(5-carbamimidoyl-2-pyridinyl)piperazin-1-yl]phenyl]acetate
CID 118136433
ethyl 2-[4-[4-(4-methanehydrazonoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;2,2,2-trifluoroacetic acid
CID 70059882
4-[benzyl-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]amino]cyclohexane-1-carboxylic acid;dihydrochloride
CID 19391597
3-[2-(3-methoxypyrrolidin-1-yl)ethylsulfonyl]benzenecarboximidamide
CID 103534148

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The IUPAC name of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride (CID 139707149) is ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride.
What is the SMILES notation for ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The canonical SMILES for ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(N2CCN(C3CCN(CC(=O)OCC)CC3CCS(=O)(=O)c3ccccc3)CC2)cc1.
What is the InChIKey of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
The InChIKey is IZXKOQIUDCKSAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O4S.ClH/c1-2-37-27(34)21-31-14-12-26(23(20-31)13-19-38(35,36)25-6-4-3-5-7-25)33-17-15-32(16-18-33)24-10-8-22(9-11-24)28(29)30;/h3-11,23,26H,2,12-21H2,1H3,(H3,29,30);1H.
What are the key properties of ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride?
ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride has a molecular weight of 578.18 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[2-(benzenesulfonyl)ethyl]-4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]piperidin-1-yl]acetate;hydrochloride is sourced from PubChem (CID 139707149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).