methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate

C15H18INO4S — CID 10895379

IUPACmethyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate
SMILESCCC1=C(I)CC(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18INO4S/c1-4-13-12(16)9-14(15(18)21-3)17(13)22(19,20)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3
InChIKeyJLMFUQRFENDPJQ-UHFFFAOYSA-N
MW435.28 g/mol
LogP2.99
Rot. Bonds4

About methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate

methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate (PubChem CID 10895379) has the molecular formula C15H18INO4S and a molecular weight of 435.28 g/mol. Its IUPAC name is methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate
PubChem CID10895379
Molecular FormulaC15H18INO4S
Molecular Weight435.28 g/mol
Exact Mass435.00
IUPAC Namemethyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate
SMILESCCC1=C(I)CC(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C15H18INO4S/c1-4-13-12(16)9-14(15(18)21-3)17(13)22(19,20)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3
InChIKeyJLMFUQRFENDPJQ-UHFFFAOYSA-N
XLogP2.99
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Sarcosine, N-(p-tolylsulfonyl)-, ethyl ester
CID 95252
methyl (2S)-1-(4-methylphenyl)sulfonyl-2,5-dihydropyrrole-2-carboxylate
CID 391520
Methyl 1-[(4-methylphenyl)sulfonyl]piperidine-2-carboxylate
CID 2968792
Methyl 1-((4-methylphenyl)sulfonyl)-2,5-dihydro-1H-pyrrole-2-carboxylate
CID 496481
Methyl 1-[(4-ethylphenyl)sulfonyl]prolinate
CID 617150
Methyl 1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 614168
Methyl 2-[(4-methylbenzene-1-sulfonyl)amino]butanoate
CID 18593377
Methyl 2-{methyl[(4-methylphenyl)sulfonyl]amino}acetate
CID 3277444
N-Tosyl-l-proline methyl ester
CID 6542883
methyl (2R)-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10467539
Methyl 2-[(4-methylphenyl)sulfonylamino]pent-4-enoate
CID 11161877
methyl (2S,4S)-4-fluoro-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 46185542

Frequently Asked Questions

What is the IUPAC name of methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate?
The IUPAC name of methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate (CID 10895379) is methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate?
The canonical SMILES for methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate is CCC1=C(I)CC(C(=O)OC)N1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate?
The InChIKey is JLMFUQRFENDPJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18INO4S/c1-4-13-12(16)9-14(15(18)21-3)17(13)22(19,20)11-7-5-10(2)6-8-11/h5-8,14H,4,9H2,1-3H3.
What are the key properties of methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate?
methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate has a molecular weight of 435.28 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-ethyl-4-iodo-1-(4-methylphenyl)sulfonyl-2,3-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 10895379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).