ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate

C17H25N3O5S — CID 4799114

IUPACethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-9-18-17(22)19-10-12-20(13-11-19)26(23,24)15-7-5-14(6-8-15)16(21)25-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,22)
InChIKeyIJCNRYQVQHYRSR-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.29
Rot. Bonds6

About ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate

ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 4799114) has the molecular formula C17H25N3O5S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID4799114
Molecular FormulaC17H25N3O5S
Molecular Weight383.47 g/mol
Exact Mass383.15
IUPAC Nameethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1
InChIInChI=1S/C17H25N3O5S/c1-3-9-18-17(22)19-10-12-20(13-11-19)26(23,24)15-7-5-14(6-8-15)16(21)25-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,22)
InChIKeyIJCNRYQVQHYRSR-UHFFFAOYSA-N
XLogP1.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55457895
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-[4-[2-oxo-2-(pentylamino)ethyl]piperazin-1-yl]sulfonylbenzoate
CID 8819134
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
CID 8749511
4-(4-propan-2-ylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811973
ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55793812
4-(3-methoxyphenyl)sulfonyl-N-propylpiperazine-1-carboxamide
CID 110811229
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propylpiperazine-1-carboxamide
CID 4799112
4-(4-fluoro-3-methylphenyl)sulfonyl-N-propyl-1,4-diazepane-1-carboxamide
CID 110811977
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-[2-[4-(trifluoromethyl)phenyl]acetyl]piperazin-1-yl]sulfonylbenzoate
CID 167836163

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate (CID 4799114) is ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate is CCCNC(=O)N1CCN(S(=O)(=O)c2ccc(C(=O)OCC)cc2)CC1.
What is the InChIKey of ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is IJCNRYQVQHYRSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5S/c1-3-9-18-17(22)19-10-12-20(13-11-19)26(23,24)15-7-5-14(6-8-15)16(21)25-4-2/h5-8H,3-4,9-13H2,1-2H3,(H,18,22).
What are the key properties of ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 383.47 g/mol, XLogP of 1.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 4799114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).