ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate

C18H21N3O4S — CID 3890303

IUPACethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N3O4S/c1-2-25-18(22)15-6-8-16(9-7-15)26(23,24)21-13-11-20(12-14-21)17-5-3-4-10-19-17/h3-10H,2,11-14H2,1H3
InChIKeyPPTLGDMPXHZROL-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.77
Rot. Bonds5

About ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate

ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate (PubChem CID 3890303) has the molecular formula C18H21N3O4S and a molecular weight of 375.45 g/mol. Its IUPAC name is ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate.

Molecular Properties

Compound Nameethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
PubChem CID3890303
Molecular FormulaC18H21N3O4S
Molecular Weight375.45 g/mol
Exact Mass375.13
IUPAC Nameethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate
SMILESCCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1
InChIInChI=1S/C18H21N3O4S/c1-2-25-18(22)15-6-8-16(9-7-15)26(23,24)21-13-11-20(12-14-21)17-5-3-4-10-19-17/h3-10H,2,11-14H2,1H3
InChIKeyPPTLGDMPXHZROL-UHFFFAOYSA-N
XLogP1.77
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[4-(4-pyrazin-2-ylpiperazine-1-carbonyl)piperidin-1-yl]sulfonylbenzoate
CID 42022539
ethyl 4-piperidin-1-ylsulfonylbenzoate
CID 1077892
ethyl 4-[4-(1-phenyltetrazol-5-yl)piperazin-1-yl]sulfonylbenzoate
CID 26451946
1-(4-ethoxycarbonylphenyl)sulfonylpiperidine-4-carboxylate
CID 2405279
ethyl 4-(4-pentylpiperazin-1-yl)sulfonylbenzoate
CID 78821246
ethyl 4-[[5-amino-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-yl]amino]benzoate
CID 19146406
2-chloro-5-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoic acid
CID 4836430
ethyl 4-[4-(1-aminoethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119974949
ethyl 4-[4-[2-(dibenzylamino)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 4847165
1-[5-(4-pyridin-2-ylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 3238399
ethyl 4-[4-(benzimidazol-1-ylmethyl)piperazin-4-ium-1-yl]sulfonylbenzoate
CID 2426682
ethyl 4-[4-(propylcarbamoyl)piperazin-1-yl]sulfonylbenzoate
CID 4799114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate?
The IUPAC name of ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate (CID 3890303) is ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate.
What is the SMILES notation for ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate?
The canonical SMILES for ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate is CCOC(=O)c1ccc(S(=O)(=O)N2CCN(c3ccccn3)CC2)cc1.
What is the InChIKey of ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate?
The InChIKey is PPTLGDMPXHZROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O4S/c1-2-25-18(22)15-6-8-16(9-7-15)26(23,24)21-13-11-20(12-14-21)17-5-3-4-10-19-17/h3-10H,2,11-14H2,1H3.
What are the key properties of ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate?
ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate has a molecular weight of 375.45 g/mol, XLogP of 1.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-pyridin-2-ylpiperazin-1-yl)sulfonylbenzoate is sourced from PubChem (CID 3890303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).