2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate

C19H31N3O6S — CID 55722013

IUPAC2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2[nH]c(C)c(C(=O)OCCOC)c2C)CC1
InChIInChI=1S/C19H31N3O6S/c1-5-12-29(25,26)22-8-6-15(7-9-22)21-18(23)17-13(2)16(14(3)20-17)19(24)28-11-10-27-4/h15,20H,5-12H2,1-4H3,(H,21,23)
InChIKeyMYPBJGMCHGWGTA-UHFFFAOYSA-N
MW429.54 g/mol
LogP1.37
Rot. Bonds9

About 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate

2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate (PubChem CID 55722013) has the molecular formula C19H31N3O6S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate
PubChem CID55722013
Molecular FormulaC19H31N3O6S
Molecular Weight429.54 g/mol
Exact Mass429.19
IUPAC Name2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate
SMILESCCCS(=O)(=O)N1CCC(NC(=O)c2[nH]c(C)c(C(=O)OCCOC)c2C)CC1
InChIInChI=1S/C19H31N3O6S/c1-5-12-29(25,26)22-8-6-15(7-9-22)21-18(23)17-13(2)16(14(3)20-17)19(24)28-11-10-27-4/h15,20H,5-12H2,1-4H3,(H,21,23)
InChIKeyMYPBJGMCHGWGTA-UHFFFAOYSA-N
XLogP1.37
TPSA117.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46488566
ethyl 5-(cyclopropylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 17411722
2-O-ethyl 4-O-(2-methoxyethyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2554554
2-methoxy-N-[(1-propylsulfonylpiperidin-4-yl)methyl]ethanamine
CID 63878755
2-methoxyethyl 2,4-dimethyl-5-[4-(4-methylpiperazin-1-yl)sulfonylpiperazine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 55719173
2-methoxyethyl 5-[2-(cyclohexanecarbonylamino)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55805985
2-methoxyethyl 2,4-dimethyl-5-[2-(2-methylcyclohexyl)oxyethylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 55724421
propan-2-yl 2,4-dimethyl-5-[4-(propylsulfonylamino)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 34350841
2-methoxyethyl 5-[[3-(azepan-1-ylsulfonyl)-4-methylphenyl]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46472335
4,5-dimethyl-N-(1-propylsulfonylpiperidin-4-yl)-2-pyrrol-1-ylthiophene-3-carboxamide
CID 55962294
2-methoxyethyl 2,4-dimethyl-5-(thiomorpholine-4-carbonyl)-1H-pyrrole-3-carboxylate
CID 51087463
2-chloro-N-(1-propylsulfonylpiperidin-4-yl)acetamide
CID 43425928

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate (CID 55722013) is 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate is CCCS(=O)(=O)N1CCC(NC(=O)c2[nH]c(C)c(C(=O)OCCOC)c2C)CC1.
What is the InChIKey of 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MYPBJGMCHGWGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O6S/c1-5-12-29(25,26)22-8-6-15(7-9-22)21-18(23)17-13(2)16(14(3)20-17)19(24)28-11-10-27-4/h15,20H,5-12H2,1-4H3,(H,21,23).
What are the key properties of 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate?
2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 429.54 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 2,4-dimethyl-5-[(1-propylsulfonylpiperidin-4-yl)carbamoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 55722013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).