ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

C21H29N3O4S — CID 20927310

IUPACethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)n(C)c1C
InChIInChI=1S/C21H29N3O4S/c1-5-28-21(25)19-16(2)22(4)17(3)20(19)29(26,27)24-13-11-23(12-14-24)15-18-9-7-6-8-10-18/h6-10H,5,11-15H2,1-4H3
InChIKeyFNXKRPSDMIIZGG-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.33
Rot. Bonds6

About ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 20927310) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID20927310
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)n(C)c1C
InChIInChI=1S/C21H29N3O4S/c1-5-28-21(25)19-16(2)22(4)17(3)20(19)29(26,27)24-13-11-23(12-14-24)15-18-9-7-6-8-10-18/h6-10H,5,11-15H2,1-4H3
InChIKeyFNXKRPSDMIIZGG-UHFFFAOYSA-N
XLogP2.33
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 20927310) is ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is FNXKRPSDMIIZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-5-28-21(25)19-16(2)22(4)17(3)20(19)29(26,27)24-13-11-23(12-14-24)15-18-9-7-6-8-10-18/h6-10H,5,11-15H2,1-4H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 20927310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).