ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

C21H29N3O4S — CID 20938474

IUPACethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1
InChIInChI=1S/C21H29N3O4S/c1-6-28-21(25)19-16(4)22-17(5)20(19)29(26,27)23-10-11-24(15(3)13-23)18-9-7-8-14(2)12-18/h7-9,12,15,22H,6,10-11,13H2,1-5H3
InChIKeyXRVWSGFAVXMLJI-UHFFFAOYSA-N
MW419.55 g/mol
LogP3.02
Rot. Bonds5

About ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 20938474) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
PubChem CID20938474
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC Nameethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1
InChIInChI=1S/C21H29N3O4S/c1-6-28-21(25)19-16(4)22-17(5)20(19)29(26,27)23-10-11-24(15(3)13-23)18-9-7-8-14(2)12-18/h7-9,12,15,22H,6,10-11,13H2,1-5H3
InChIKeyXRVWSGFAVXMLJI-UHFFFAOYSA-N
XLogP3.02
TPSA82.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (CID 20938474) is ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCN(c2cccc(C)c2)C(C)C1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is XRVWSGFAVXMLJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-6-28-21(25)19-16(4)22-17(5)20(19)29(26,27)23-10-11-24(15(3)13-23)18-9-7-8-14(2)12-18/h7-9,12,15,22H,6,10-11,13H2,1-5H3.
What are the key properties of ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 419.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).