tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate

C25H31NO4S — CID 70677556

IUPACtert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate
SMILESCCC1=C(c2ccccc2)C(CC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H31NO4S/c1-6-19-17-26(31(28,29)21-14-12-18(2)13-15-21)22(16-23(27)30-25(3,4)5)24(19)20-10-8-7-9-11-20/h7-15,22H,6,16-17H2,1-5H3
InChIKeyMQUPEVCZOSQHNU-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.96
Rot. Bonds6

About tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate

tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate (PubChem CID 70677556) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate
PubChem CID70677556
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Nametert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate
SMILESCCC1=C(c2ccccc2)C(CC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C25H31NO4S/c1-6-19-17-26(31(28,29)21-14-12-18(2)13-15-21)22(16-23(27)30-25(3,4)5)24(19)20-10-8-7-9-11-20/h7-15,22H,6,16-17H2,1-5H3
InChIKeyMQUPEVCZOSQHNU-UHFFFAOYSA-N
XLogP4.96
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(Toluene-4-sulfonyl)-piperidine-2-carboxylic acid 4-phenyl-butyl ester
CID 9909789
Ethyl 2-(4-ethylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359096
Ethyl 2-(3-fluorophenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359106
Ethyl 2-(3-methylphenyl)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-3-carboxylate
CID 51359111
Ethyl 1-(benzenesulfonyl)-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359115
Ethyl 1-(2-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359176
ethyl (2S,5R)-5-ethyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610083
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-2-phenyl-5-propyl-2,5-dihydropyrrole-3-carboxylate
CID 6610086
ethyl (2S,5S)-5-tert-butyl-1-(4-methylphenyl)sulfonyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 6610087
methyl 2-(2-benzyl-1,1-dioxo-3H-1,2-benzothiazol-3-yl)acetate
CID 16746537
ethyl (2S,5R)-1-(4-methylphenyl)sulfonyl-5-pentyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359095
ethyl (2S,5R)-1-(benzenesulfonyl)-5-ethyl-2-phenyl-2,5-dihydropyrrole-3-carboxylate
CID 51359202

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate (CID 70677556) is tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate is CCC1=C(c2ccccc2)C(CC(=O)OC(C)(C)C)N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate?
The InChIKey is MQUPEVCZOSQHNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-6-19-17-26(31(28,29)21-14-12-18(2)13-15-21)22(16-23(27)30-25(3,4)5)24(19)20-10-8-7-9-11-20/h7-15,22H,6,16-17H2,1-5H3.
What are the key properties of tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate?
tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate has a molecular weight of 441.59 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-ethyl-1-(4-methylphenyl)sulfonyl-3-phenyl-2,5-dihydropyrrol-2-yl]acetate is sourced from PubChem (CID 70677556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).