methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate

C17H24N4O5S — CID 55533626

IUPACmethyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C17H24N4O5S/c1-26-17(23)14-10-13(27(18,24)25)4-5-15(14)21-8-6-20(7-9-21)11-16(22)19-12-2-3-12/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,19,22)(H2,18,24,25)
InChIKeyRRRCYSUDXSEMMQ-UHFFFAOYSA-N
MW396.47 g/mol
LogP-0.48
Rot. Bonds6

About methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate

methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate (PubChem CID 55533626) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
PubChem CID55533626
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Namemethyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(CC(=O)NC2CC2)CC1
InChIInChI=1S/C17H24N4O5S/c1-26-17(23)14-10-13(27(18,24)25)4-5-15(14)21-8-6-20(7-9-21)11-16(22)19-12-2-3-12/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,19,22)(H2,18,24,25)
InChIKeyRRRCYSUDXSEMMQ-UHFFFAOYSA-N
XLogP-0.48
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55534293
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
methyl 2-(4-benzoylpiperazin-1-yl)-5-sulfamoylbenzoate
CID 55534420
methyl 2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539415
methyl 2-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-5-sulfamoylbenzoate
CID 55534363
methyl 2-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55540068
methyl 2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539490
methyl 2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-5-sulfamoylbenzoate
CID 55544412
N-cyclopropyl-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 17376128
[2-[(4-methylcyclohexyl)amino]-2-oxoethyl] 5-(diethylsulfamoyl)-2-pyrrolidin-1-ylbenzoate
CID 42970985
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate (CID 55533626) is methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(CC(=O)NC2CC2)CC1.
What is the InChIKey of methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate?
The InChIKey is RRRCYSUDXSEMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-26-17(23)14-10-13(27(18,24)25)4-5-15(14)21-8-6-20(7-9-21)11-16(22)19-12-2-3-12/h4-5,10,12H,2-3,6-9,11H2,1H3,(H,19,22)(H2,18,24,25).
What are the key properties of methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate has a molecular weight of 396.47 g/mol, XLogP of -0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55533626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).