methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

C18H21N3O5S — CID 22552007

IUPACmethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c[nH]1
InChIInChI=1S/C18H21N3O5S/c1-13(22)14-3-5-15(6-4-14)20-7-9-21(10-8-20)27(24,25)16-11-17(19-12-16)18(23)26-2/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyJCNLEFLOGIYCBW-UHFFFAOYSA-N
MW391.45 g/mol
LogP1.51
Rot. Bonds5

About methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate

methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (PubChem CID 22552007) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
PubChem CID22552007
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Namemethyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c[nH]1
InChIInChI=1S/C18H21N3O5S/c1-13(22)14-3-5-15(6-4-14)20-7-9-21(10-8-20)27(24,25)16-11-17(19-12-16)18(23)26-2/h3-6,11-12,19H,7-10H2,1-2H3
InChIKeyJCNLEFLOGIYCBW-UHFFFAOYSA-N
XLogP1.51
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate (CID 22552007) is methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(c3ccc(C(C)=O)cc3)CC2)c[nH]1.
What is the InChIKey of methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
The InChIKey is JCNLEFLOGIYCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-13(22)14-3-5-15(6-4-14)20-7-9-21(10-8-20)27(24,25)16-11-17(19-12-16)18(23)26-2/h3-6,11-12,19H,7-10H2,1-2H3.
What are the key properties of methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate?
methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate has a molecular weight of 391.45 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 22552007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).