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

C31H33N3O4S — CID 2742848

IUPACethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C31H33N3O4S/c1-3-38-31(35)28-24(2)34(27-17-11-6-12-18-27)29(26-15-9-5-10-16-26)30(28)39(36,37)33-21-19-32(20-22-33)23-25-13-7-4-8-14-25/h4-18H,3,19-23H2,1-2H3
InChIKeyCJEYQNGDHCNFTC-UHFFFAOYSA-N
MW543.69 g/mol
LogP5.14
Rot. Bonds8

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

ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate (PubChem CID 2742848) has the molecular formula C31H33N3O4S and a molecular weight of 543.69 g/mol. Its IUPAC name is ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate
PubChem CID2742848
Molecular FormulaC31H33N3O4S
Molecular Weight543.69 g/mol
Exact Mass543.22
IUPAC Nameethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)n(-c2ccccc2)c1C
InChIInChI=1S/C31H33N3O4S/c1-3-38-31(35)28-24(2)34(27-17-11-6-12-18-27)29(26-15-9-5-10-16-26)30(28)39(36,37)33-21-19-32(20-22-33)23-25-13-7-4-8-14-25/h4-18H,3,19-23H2,1-2H3
InChIKeyCJEYQNGDHCNFTC-UHFFFAOYSA-N
XLogP5.14
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.69
LogP ≤ 55.14
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-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate (CID 2742848) is ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)c(-c2ccccc2)n(-c2ccccc2)c1C.
What is the InChIKey of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
The InChIKey is CJEYQNGDHCNFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N3O4S/c1-3-38-31(35)28-24(2)34(27-17-11-6-12-18-27)29(26-15-9-5-10-16-26)30(28)39(36,37)33-21-19-32(20-22-33)23-25-13-7-4-8-14-25/h4-18H,3,19-23H2,1-2H3.
What are the key properties of ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate?
ethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-2-methyl-1,5-diphenylpyrrole-3-carboxylate has a molecular weight of 543.69 g/mol, XLogP of 5.14, 8 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-2-methyl-1,5-diphenylpyrrole-3-carboxylate is sourced from PubChem (CID 2742848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).