ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate

C15H23N3O6S — CID 3245578

IUPACethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cn1C
InChIInChI=1S/C15H23N3O6S/c1-4-23-14(19)13-10-12(11-16(13)3)25(21,22)18-8-6-17(7-9-18)15(20)24-5-2/h10-11H,4-9H2,1-3H3
InChIKeyWHQCLMXPSUKKOV-UHFFFAOYSA-N
MW373.43 g/mol
LogP0.66
Rot. Bonds5

About ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate

ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate (PubChem CID 3245578) has the molecular formula C15H23N3O6S and a molecular weight of 373.43 g/mol. Its IUPAC name is ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate
PubChem CID3245578
Molecular FormulaC15H23N3O6S
Molecular Weight373.43 g/mol
Exact Mass373.13
IUPAC Nameethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cn1C
InChIInChI=1S/C15H23N3O6S/c1-4-23-14(19)13-10-12(11-16(13)3)25(21,22)18-8-6-17(7-9-18)15(20)24-5-2/h10-11H,4-9H2,1-3H3
InChIKeyWHQCLMXPSUKKOV-UHFFFAOYSA-N
XLogP0.66
TPSA98.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate?
The IUPAC name of ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate (CID 3245578) is ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate is CCOC(=O)c1cc(S(=O)(=O)N2CCN(C(=O)OCC)CC2)cn1C.
What is the InChIKey of ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate?
The InChIKey is WHQCLMXPSUKKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O6S/c1-4-23-14(19)13-10-12(11-16(13)3)25(21,22)18-8-6-17(7-9-18)15(20)24-5-2/h10-11H,4-9H2,1-3H3.
What are the key properties of ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate?
ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate has a molecular weight of 373.43 g/mol, XLogP of 0.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-ethoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 3245578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).