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

methyl 5-(azepan-1-ylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylate
CID 2809931
methyl 5-{[4-(aminocarbonyl)piperidino]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
CID 2809929
Methyl 5-(4-hydroxypiperidin-1-yl)sulfonyl-1-methylpyrrole-2-carboxylate
CID 2810186
Methyl 5-[[(1,1-dimethylethyl)amino]sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810314
methyl 5-[(benzylamino)sulfonyl]-1-methyl-1H-pyrrole-2-carboxylate
CID 2810316
5-(1-azepanylsulfonyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 2810323
Ethyl 1-methyl-4-(1-pyrrolidinylsulfonyl)-1H-pyrrole-2-carboxylate
CID 6623801
Ethyl 1-methyl-4-(morpholine-4-sulfonyl)-1H-pyrrole-2-carboxylate
CID 22515810
ethyl 4-{[5-(ethoxycarbonyl)-1-methyl-1H-pyrrol-3-yl]sulfonyl}piperazine-1-carboxylate
CID 3245578
Ethyl 1-(5-methoxycarbonyl-1-methylpyrrol-3-yl)sulfonylpiperidine-3-carboxylate
CID 22515695
methyl 1-methyl-5-[(4-methylpiperazino)sulfonyl]-1H-pyrrole-2-carboxylate
CID 2809930
methyl 5-{[4-(4-fluorobenzyl)-1,4-diazepan-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
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).