ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

C21H25F2N3O5S — CID 38565483

IUPACethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1C
InChIInChI=1S/C21H25F2N3O5S/c1-4-31-21(28)16-12-14(2)26(15(16)3)13-19(27)24-8-10-25(11-9-24)32(29,30)20-17(22)6-5-7-18(20)23/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyPIWHPWKEUJBNNV-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.09
Rot. Bonds6

About ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate

ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 38565483) has the molecular formula C21H25F2N3O5S and a molecular weight of 469.51 g/mol. Its IUPAC name is ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID38565483
Molecular FormulaC21H25F2N3O5S
Molecular Weight469.51 g/mol
Exact Mass469.15
IUPAC Nameethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1C
InChIInChI=1S/C21H25F2N3O5S/c1-4-31-21(28)16-12-14(2)26(15(16)3)13-19(27)24-8-10-25(11-9-24)32(29,30)20-17(22)6-5-7-18(20)23/h5-7,12H,4,8-11,13H2,1-3H3
InChIKeyPIWHPWKEUJBNNV-UHFFFAOYSA-N
XLogP2.09
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate
CID 34240113
ethyl 4-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]butanoate
CID 47014013
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethanone
CID 8540195
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(4-ethylphenoxy)ethanone
CID 38522553
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-4-(4-methylphenyl)-1,3-thiazol-2-one
CID 16596354
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
2-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35386227
1-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 38565278
3-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 55344206
[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-(2,5-dimethylphenyl)methanone
CID 9094624
ethyl 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 35531501
ethyl 3-[4-(2,6-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]quinoxaline-2-carboxylate
CID 46093772

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate (CID 38565483) is ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)c3c(F)cccc3F)CC2)c1C.
What is the InChIKey of ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is PIWHPWKEUJBNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O5S/c1-4-31-21(28)16-12-14(2)26(15(16)3)13-19(27)24-8-10-25(11-9-24)32(29,30)20-17(22)6-5-7-18(20)23/h5-7,12H,4,8-11,13H2,1-3H3.
What are the key properties of ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate?
ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 469.51 g/mol, XLogP of 2.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 38565483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).