methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

C18H23N3O4S — CID 22515682

IUPACmethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C
InChIInChI=1S/C18H23N3O4S/c1-19-14-16(12-17(19)18(22)25-2)26(23,24)21-10-8-20(9-11-21)13-15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyIKPUCCYGNBGAAA-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.32
Rot. Bonds5

About methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate

methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 22515682) has the molecular formula C18H23N3O4S and a molecular weight of 377.47 g/mol. Its IUPAC name is methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID22515682
Molecular FormulaC18H23N3O4S
Molecular Weight377.47 g/mol
Exact Mass377.14
IUPAC Namemethyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C
InChIInChI=1S/C18H23N3O4S/c1-19-14-16(12-17(19)18(22)25-2)26(23,24)21-10-8-20(9-11-21)13-15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3
InChIKeyIKPUCCYGNBGAAA-UHFFFAOYSA-N
XLogP1.32
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate (CID 22515682) is methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1cc(S(=O)(=O)N2CCN(Cc3ccccc3)CC2)cn1C.
What is the InChIKey of methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is IKPUCCYGNBGAAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4S/c1-19-14-16(12-17(19)18(22)25-2)26(23,24)21-10-8-20(9-11-21)13-15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3.
What are the key properties of methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 377.47 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-benzylpiperazin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 22515682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).