methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate

C16H17NO7S — CID 54724102

IUPACmethyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate
SMILESCOC(=O)/C=C(\OC)C1=C(O)CN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H17NO7S/c1-10-4-6-11(7-5-10)25(21,22)17-9-12(18)15(16(17)20)13(23-2)8-14(19)24-3/h4-8,18H,9H2,1-3H3/b13-8-
InChIKeyUIRGWKAPOFINBO-JYRVWZFOSA-N
MW367.38 g/mol
LogP1.04
Rot. Bonds5

About methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate

methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate (PubChem CID 54724102) has the molecular formula C16H17NO7S and a molecular weight of 367.38 g/mol. Its IUPAC name is methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate
PubChem CID54724102
Molecular FormulaC16H17NO7S
Molecular Weight367.38 g/mol
Exact Mass367.07
IUPAC Namemethyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate
SMILESCOC(=O)/C=C(\OC)C1=C(O)CN(S(=O)(=O)c2ccc(C)cc2)C1=O
InChIInChI=1S/C16H17NO7S/c1-10-4-6-11(7-5-10)25(21,22)17-9-12(18)15(16(17)20)13(23-2)8-14(19)24-3/h4-8,18H,9H2,1-3H3/b13-8-
InChIKeyUIRGWKAPOFINBO-JYRVWZFOSA-N
XLogP1.04
TPSA110.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(4-methylphenyl)sulfonyl-6-oxo-2,3-dihydropyridine-5-carboxylate
CID 11381307
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CID 177407963
dimethyl (3S)-3-methyl-1-(4-methylphenyl)sulfonyl-5-oxopyrrolidine-2,2-dicarboxylate
CID 102129986
methyl (2Z)-2-[(3R)-3-ethenyl-3-methyl-1-(4-methylphenyl)sulfonyl-2H-quinolin-4-ylidene]acetate
CID 11749870
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
methyl (E)-3-(4-methylphenyl)-3-(trifluoromethylsulfonyloxy)prop-2-enoate
CID 24746560
methyl (2R)-1,4-bis-(4-methylphenyl)sulfonyl-2,3-dihydroquinoxaline-2-carboxylate
CID 134935183
methyl 5-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]penta-2,4-dienoate
CID 76539655
methyl 3-methyl-1-(4-methylphenyl)sulfonylaziridine-2-carboxylate
CID 10849577
methyl 4-(4-hydroxyphenyl)sulfonyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepine-3-carboxylate
CID 18612959
methyl (2S,3aR)-1-(4-methylphenyl)sulfonyl-5-oxo-2,3,3a,4-tetrahydrocyclopenta[b]pyrrole-2-carboxylate
CID 11823867
ethyl (2E)-2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroquinolin-4-ylidene]acetate
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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate?
The IUPAC name of methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate (CID 54724102) is methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate is COC(=O)/C=C(\OC)C1=C(O)CN(S(=O)(=O)c2ccc(C)cc2)C1=O.
What is the InChIKey of methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate?
The InChIKey is UIRGWKAPOFINBO-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H17NO7S/c1-10-4-6-11(7-5-10)25(21,22)17-9-12(18)15(16(17)20)13(23-2)8-14(19)24-3/h4-8,18H,9H2,1-3H3/b13-8-.
What are the key properties of methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate?
methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate has a molecular weight of 367.38 g/mol, XLogP of 1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-hydroxy-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrol-4-yl]-3-methoxyprop-2-enoate is sourced from PubChem (CID 54724102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).