ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

C21H29N3O4S — CID 154858542

IUPACethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(C)C(Cc3ccccc3)C2)c1C
InChIInChI=1S/C21H29N3O4S/c1-5-28-21(25)19-15(2)20(16(3)22-19)29(26,27)24-12-11-23(4)18(14-24)13-17-9-7-6-8-10-17/h6-10,18,22H,5,11-14H2,1-4H3
InChIKeyRKDZIMBLMFMWPM-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.36
Rot. Bonds6

About ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 154858542) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID154858542
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(C)C(Cc3ccccc3)C2)c1C
InChIInChI=1S/C21H29N3O4S/c1-5-28-21(25)19-15(2)20(16(3)22-19)29(26,27)24-12-11-23(4)18(14-24)13-17-9-7-6-8-10-17/h6-10,18,22H,5,11-14H2,1-4H3
InChIKeyRKDZIMBLMFMWPM-UHFFFAOYSA-N
XLogP2.36
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724
ethyl 3,5-dimethyl-4-[(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)sulfonyl]-1H-pyrrole-2-carboxylate
CID 53025954
ethyl 3,5-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonyl-1H-pyrrole-2-carboxylate
CID 53025956
ethyl 3,5-dimethyl-4-piperazin-1-ylsulfonyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119961813
ethyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059292
ethyl 4-[4-(3-methoxyphenyl)piperazin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059252
5-ethoxycarbonyl-4-methyl-3-pyrrolidin-1-ylsulfonyl-1H-pyrrole-2-carboxylic acid
CID 68703241
ethyl 3,5-dimethyl-4-[(2-methylphenyl)sulfamoyl]-1H-pyrrole-2-carboxylate
CID 53059260
ethyl 4-[(2-ethylphenyl)sulfamoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 53059244
ethyl 3,5-dimethyl-4-(2-phenylpropylsulfamoyl)-1H-pyrrole-2-carboxylate
CID 53059285
4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423390
ethyl 3,5-dimethyl-4-[(2S)-2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]sulfonyl-1H-pyrrole-2-carboxylate
CID 97100247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 154858542) is ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(S(=O)(=O)N2CCN(C)C(Cc3ccccc3)C2)c1C.
What is the InChIKey of ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is RKDZIMBLMFMWPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-5-28-21(25)19-15(2)20(16(3)22-19)29(26,27)24-12-11-23(4)18(14-24)13-17-9-7-6-8-10-17/h6-10,18,22H,5,11-14H2,1-4H3.
What are the key properties of ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzyl-4-methylpiperazin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 154858542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).