methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

C13H21N3O5S — CID 2809932

IUPACmethyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCO)CC2)n1C
InChIInChI=1S/C13H21N3O5S/c1-14-11(13(18)21-2)3-4-12(14)22(19,20)16-7-5-15(6-8-16)9-10-17/h3-4,17H,5-10H2,1-2H3
InChIKeyNSAQNGFORNKPIA-UHFFFAOYSA-N
MW331.39 g/mol
LogP-0.89
Rot. Bonds5

About methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate

methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (PubChem CID 2809932) has the molecular formula C13H21N3O5S and a molecular weight of 331.39 g/mol. Its IUPAC name is methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
PubChem CID2809932
Molecular FormulaC13H21N3O5S
Molecular Weight331.39 g/mol
Exact Mass331.12
IUPAC Namemethyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(S(=O)(=O)N2CCN(CCO)CC2)n1C
InChIInChI=1S/C13H21N3O5S/c1-14-11(13(18)21-2)3-4-12(14)22(19,20)16-7-5-15(6-8-16)9-10-17/h3-4,17H,5-10H2,1-2H3
InChIKeyNSAQNGFORNKPIA-UHFFFAOYSA-N
XLogP-0.89
TPSA92.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.39
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 2809931
CID 2809931
CID 2809929
CID 2809929
CID 2810186
CID 2810186
CID 2810314
CID 2810314
CID 2810316
CID 2810316
CID 2810323
CID 2810323
CID 6623801
CID 6623801
CID 22515810
CID 22515810
CID 3245578
CID 3245578
CID 22515695
CID 22515695
CID 2809930
CID 2809930
CID 2810189
CID 2810189

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The IUPAC name of methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate (CID 2809932) is methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is COC(=O)c1ccc(S(=O)(=O)N2CCN(CCO)CC2)n1C.
What is the InChIKey of methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
The InChIKey is NSAQNGFORNKPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5S/c1-14-11(13(18)21-2)3-4-12(14)22(19,20)16-7-5-15(6-8-16)9-10-17/h3-4,17H,5-10H2,1-2H3.
What are the key properties of methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate?
methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate has a molecular weight of 331.39 g/mol, XLogP of -0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 2809932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).