methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate

C16H25N3O5S — CID 55822442

IUPACmethyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C16H25N3O5S/c1-5-6-12-13(16(21)24-3)11(2)17-14(12)15(20)18-7-9-19(10-8-18)25(4,22)23/h17H,5-10H2,1-4H3
InChIKeyBRWDDKOULYCADJ-UHFFFAOYSA-N
MW371.46 g/mol
LogP0.78
Rot. Bonds5

About methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate

methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate (PubChem CID 55822442) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
PubChem CID55822442
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC Namemethyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate
SMILESCCCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)[nH]c(C)c1C(=O)OC
InChIInChI=1S/C16H25N3O5S/c1-5-6-12-13(16(21)24-3)11(2)17-14(12)15(20)18-7-9-19(10-8-18)25(4,22)23/h17H,5-10H2,1-4H3
InChIKeyBRWDDKOULYCADJ-UHFFFAOYSA-N
XLogP0.78
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-[4-(3-chlorophenyl)sulfonylpiperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55834548
methyl 5-[4-(dimethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 60579760
methyl 5-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 55821535
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
1-[5-[4-(cyclopropylmethylamino)piperidine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 119623871
1-[5-[4-(4-chlorobenzoyl)piperazine-1-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55828446
methyl 2,4-dimethyl-5-(4-thiophen-2-ylsulfonylpiperazine-1-carbonyl)-1H-pyrrole-3-carboxylate
CID 4788294
2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 55719173
methyl 5-[[(3R)-1-cyclopropylpyrrolidin-3-yl]carbamoyl]-2-methyl-4-propyl-1H-pyrrole-3-carboxylate
CID 94695254
methyl 4-(2-aminoethyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 55254534
1-[5-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carbonyl]-2-methyl-4-propyl-1H-pyrrol-3-yl]ethanone;hydrochloride
CID 120655497
1-[2-methyl-5-[4-(2-phenoxyethyl)piperazine-1-carbonyl]-4-propyl-1H-pyrrol-3-yl]ethanone
CID 55825026

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate (CID 55822442) is methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate is CCCc1c(C(=O)N2CCN(S(C)(=O)=O)CC2)[nH]c(C)c1C(=O)OC.
What is the InChIKey of methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate?
The InChIKey is BRWDDKOULYCADJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-5-6-12-13(16(21)24-3)11(2)17-14(12)15(20)18-7-9-19(10-8-18)25(4,22)23/h17H,5-10H2,1-4H3.
What are the key properties of methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate?
methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate has a molecular weight of 371.46 g/mol, XLogP of 0.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-5-(4-methylsulfonylpiperazine-1-carbonyl)-4-propyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55822442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).