dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate

C20H27N3O7S — CID 71902439

IUPACdimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C20H27N3O7S/c1-29-19(25)15-11-16(20(26)30-2)13-17(12-15)31(27,28)23-9-7-21(8-10-23)14-18(24)22-5-3-4-6-22/h11-13H,3-10,14H2,1-2H3
InChIKeyDZZYRZRJEDVCHJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP0.19
Rot. Bonds6

About dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate

dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate (PubChem CID 71902439) has the molecular formula C20H27N3O7S and a molecular weight of 453.52 g/mol. Its IUPAC name is dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
PubChem CID71902439
Molecular FormulaC20H27N3O7S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Namedimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1
InChIInChI=1S/C20H27N3O7S/c1-29-19(25)15-11-16(20(26)30-2)13-17(12-15)31(27,28)23-9-7-21(8-10-23)14-18(24)22-5-3-4-6-22/h11-13H,3-10,14H2,1-2H3
InChIKeyDZZYRZRJEDVCHJ-UHFFFAOYSA-N
XLogP0.19
TPSA113.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate with MolForge

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Related Compounds

methyl 4-chloro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzoate
CID 30872528
methyl 2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzoate
CID 55436625
1-[3,5-bis(methoxycarbonyl)phenyl]sulfonylpiperidine-4-carboxylic acid
CID 45475258
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902944
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-(azepan-1-yl)-2-[4-[4-(2-methoxyethoxy)-3-methylphenyl]sulfonylpiperazin-1-yl]ethanone
CID 55639416
dimethyl 5-[4-(methylamino)piperidin-1-yl]sulfonylbenzene-1,3-dicarboxylate
CID 119980073
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 71902438
3-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]sulfonylbenzenesulfonamide
CID 55512311
N,N-diethyl-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylbenzenesulfonamide
CID 24525790
2-[4-(2-methoxyphenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 55447305
N-[4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]sulfonylphenyl]prop-2-enamide
CID 67196353

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate (CID 71902439) is dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate is COC(=O)c1cc(C(=O)OC)cc(S(=O)(=O)N2CCN(CC(=O)N3CCCC3)CC2)c1.
What is the InChIKey of dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
The InChIKey is DZZYRZRJEDVCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O7S/c1-29-19(25)15-11-16(20(26)30-2)13-17(12-15)31(27,28)23-9-7-21(8-10-23)14-18(24)22-5-3-4-6-22/h11-13H,3-10,14H2,1-2H3.
What are the key properties of dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate?
dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate has a molecular weight of 453.52 g/mol, XLogP of 0.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]sulfonylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 71902439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).