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

C17H23N3O4S2 — CID 8749511

IUPACethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC3)CC2)cc1
InChIInChI=1S/C17H23N3O4S2/c1-2-24-16(21)13-3-7-15(8-4-13)26(22,23)20-11-9-19(10-12-20)17(25)18-14-5-6-14/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,18,25)
InChIKeyPUYDHNFJJSJOSH-UHFFFAOYSA-N
MW397.52 g/mol
LogP1.21
Rot. Bonds5

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

ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate (PubChem CID 8749511) has the molecular formula C17H23N3O4S2 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
PubChem CID8749511
Molecular FormulaC17H23N3O4S2
Molecular Weight397.52 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC3)CC2)cc1
InChIInChI=1S/C17H23N3O4S2/c1-2-24-16(21)13-3-7-15(8-4-13)26(22,23)20-11-9-19(10-12-20)17(25)18-14-5-6-14/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,18,25)
InChIKeyPUYDHNFJJSJOSH-UHFFFAOYSA-N
XLogP1.21
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cyclohexyl-4-(4-ethoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8745095
ethyl 4-[4-[[1-(2-methylpropyl)piperidin-4-yl]carbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55793812
ethyl 4-[4-[2-(cyclohexylcarbamoylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 2998224
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119987752
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 26945193
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 18558133
4-(4-acetylphenyl)sulfonyl-N-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]piperazine-1-carbothioamide
CID 11923133

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate?
The IUPAC name of ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate (CID 8749511) is ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate.
What is the SMILES notation for ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate?
The canonical SMILES for ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(C(=S)NC3CC3)CC2)cc1.
What is the InChIKey of ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate?
The InChIKey is PUYDHNFJJSJOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O4S2/c1-2-24-16(21)13-3-7-15(8-4-13)26(22,23)20-11-9-19(10-12-20)17(25)18-14-5-6-14/h3-4,7-8,14H,2,5-6,9-12H2,1H3,(H,18,25).
What are the key properties of ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate?
ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate has a molecular weight of 397.52 g/mol, XLogP of 1.21, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclopropylcarbamothioyl)piperazin-1-yl]sulfonylbenzoate is sourced from PubChem (CID 8749511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).