ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate

C23H29N3O5S — CID 34240113

IUPACethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1C
InChIInChI=1S/C23H29N3O5S/c1-4-31-23(28)21-16-18(2)26(19(21)3)17-22(27)24-11-13-25(14-12-24)32(29,30)15-10-20-8-6-5-7-9-20/h5-10,15-16H,4,11-14,17H2,1-3H3/b15-10+
InChIKeyRLNFKEIGDSQNIR-XNTDXEJSSA-N
MW459.57 g/mol
LogP2.43
Rot. Bonds7

About ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate

ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate (PubChem CID 34240113) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate
PubChem CID34240113
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nameethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1C
InChIInChI=1S/C23H29N3O5S/c1-4-31-23(28)21-16-18(2)26(19(21)3)17-22(27)24-11-13-25(14-12-24)32(29,30)15-10-20-8-6-5-7-9-20/h5-10,15-16H,4,11-14,17H2,1-3H3/b15-10+
InChIKeyRLNFKEIGDSQNIR-XNTDXEJSSA-N
XLogP2.43
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
ethyl 1-[2-[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 38565483
ethyl 2-methyl-6-[4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbonyl]pyridine-3-carboxylate
CID 55630440
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]methanone
CID 17454186
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884
2-(3-ethoxycarbonyl-2,5-dimethylpyrrol-1-yl)acetic acid
CID 7130686
3-(3,5-dimethylpyrazol-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55503664
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
3-(2-methylphenoxy)-1-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]propan-1-one
CID 4795383
2-(4-chloro-2-methylphenoxy)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 16583538
ethyl 1-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxylate
CID 35531501

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate (CID 34240113) is ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate is CCOC(=O)c1cc(C)n(CC(=O)N2CCN(S(=O)(=O)/C=C/c3ccccc3)CC2)c1C.
What is the InChIKey of ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate?
The InChIKey is RLNFKEIGDSQNIR-XNTDXEJSSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-4-31-23(28)21-16-18(2)26(19(21)3)17-22(27)24-11-13-25(14-12-24)32(29,30)15-10-20-8-6-5-7-9-20/h5-10,15-16H,4,11-14,17H2,1-3H3/b15-10+.
What are the key properties of ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 2.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-1-[2-oxo-2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethyl]pyrrole-3-carboxylate is sourced from PubChem (CID 34240113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).