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

C18H26N4O5S — CID 55534293

IUPACmethyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(C)C(=O)NC2CC2)CC1
InChIInChI=1S/C18H26N4O5S/c1-12(17(23)20-13-3-4-13)21-7-9-22(10-8-21)16-6-5-14(28(19,25)26)11-15(16)18(24)27-2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,20,23)(H2,19,25,26)
InChIKeyWRDUFUGYUKMTTH-UHFFFAOYSA-N
MW410.50 g/mol
LogP-0.09
Rot. Bonds6

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

methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate (PubChem CID 55534293) has the molecular formula C18H26N4O5S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
PubChem CID55534293
Molecular FormulaC18H26N4O5S
Molecular Weight410.50 g/mol
Exact Mass410.16
IUPAC Namemethyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate
SMILESCOC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(C)C(=O)NC2CC2)CC1
InChIInChI=1S/C18H26N4O5S/c1-12(17(23)20-13-3-4-13)21-7-9-22(10-8-21)16-6-5-14(28(19,25)26)11-15(16)18(24)27-2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,20,23)(H2,19,25,26)
InChIKeyWRDUFUGYUKMTTH-UHFFFAOYSA-N
XLogP-0.09
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate with MolForge

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Related Compounds

methyl 2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-5-sulfamoylbenzoate
CID 55533626
methyl 2-(4-methylazepan-1-yl)-5-sulfamoylbenzoate
CID 56821954
methyl 2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-5-sulfamoylbenzoate
CID 55539991
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-(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
4-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-3-nitrobenzamide
CID 24587962
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149
N-cyclopropyl-2-[4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazin-1-yl]propanamide
CID 24587949
methyl 5-methylsulfonyl-2-piperidin-1-ylbenzoate
CID 59706417

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate?
The IUPAC name of methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate (CID 55534293) is methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate.
What is the SMILES notation for methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate?
The canonical SMILES for methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate is COC(=O)c1cc(S(N)(=O)=O)ccc1N1CCN(C(C)C(=O)NC2CC2)CC1.
What is the InChIKey of methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate?
The InChIKey is WRDUFUGYUKMTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O5S/c1-12(17(23)20-13-3-4-13)21-7-9-22(10-8-21)16-6-5-14(28(19,25)26)11-15(16)18(24)27-2/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,20,23)(H2,19,25,26).
What are the key properties of methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate?
methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate has a molecular weight of 410.50 g/mol, XLogP of -0.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[1-(cyclopropylamino)-1-oxopropan-2-yl]piperazin-1-yl]-5-sulfamoylbenzoate is sourced from PubChem (CID 55534293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).