methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

C21H26ClN3O5S — CID 55834548

IUPACmethyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C21H26ClN3O5S/c1-4-6-17-18(21(27)30-3)14(2)23-19(17)20(26)24-9-11-25(12-10-24)31(28,29)16-8-5-7-15(22)13-16/h5,7-8,13,23H,4,6,9-12H2,1-3H3
InChIKeyXBSFIMWCVGETCF-UHFFFAOYSA-N
MW467.98 g/mol
LogP2.86
Rot. Bonds6

About methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate

methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55834548) has the molecular formula C21H26ClN3O5S and a molecular weight of 467.98 g/mol. Its IUPAC name is methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID55834548
Molecular FormulaC21H26ClN3O5S
Molecular Weight467.98 g/mol
Exact Mass467.13
IUPAC Namemethyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C21H26ClN3O5S/c1-4-6-17-18(21(27)30-3)14(2)23-19(17)20(26)24-9-11-25(12-10-24)31(28,29)16-8-5-7-15(22)13-16/h5,7-8,13,23H,4,6,9-12H2,1-3H3
InChIKeyXBSFIMWCVGETCF-UHFFFAOYSA-N
XLogP2.86
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.98
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
CID 55822442
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-propylsulfanylethanone
CID 55822268
1-[5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55828446
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethylamino)ethanone
CID 119678902
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 4788294
methyl 4-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]benzoate
CID 113078610
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dichlorophenyl)methanone
CID 27562409
methyl 3-[[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]methyl]benzoate
CID 8757915
methyl 2-methyl-5-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazine-1-carbonyl]-4-propyl-1H-pyrrole-3-carboxylate
CID 55832095
4-(3-chlorophenyl)sulfonyl-N-(2,2-dimethylpropyl)piperazine-1-carboxamide
CID 110811211
1-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methylphenyl)sulfanylethanone
CID 27562218

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate (CID 55834548) is methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)N2CCN(S(=O)(=O)c3cccc(Cl)c3)CC2)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is XBSFIMWCVGETCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O5S/c1-4-6-17-18(21(27)30-3)14(2)23-19(17)20(26)24-9-11-25(12-10-24)31(28,29)16-8-5-7-15(22)13-16/h5,7-8,13,23H,4,6,9-12H2,1-3H3.
What are the key properties of methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate?
methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 467.98 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55834548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).