methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate

C19H17IN2O6S2 — CID 172616104

IUPACmethyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccn(S(=O)(=O)c3ccc(C)cc3)n2)c(I)c1
InChIInChI=1S/C19H17IN2O6S2/c1-13-3-6-16(7-4-13)30(26,27)22-10-9-15(21-22)12-29(24,25)18-8-5-14(11-17(18)20)19(23)28-2/h3-11H,12H2,1-2H3
InChIKeyJXFUALQHSRFATN-UHFFFAOYSA-N
MW560.39 g/mol
LogP2.79
Rot. Bonds6

About methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate

methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate (PubChem CID 172616104) has the molecular formula C19H17IN2O6S2 and a molecular weight of 560.39 g/mol. Its IUPAC name is methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate
PubChem CID172616104
Molecular FormulaC19H17IN2O6S2
Molecular Weight560.39 g/mol
Exact Mass559.96
IUPAC Namemethyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate
SMILESCOC(=O)c1ccc(S(=O)(=O)Cc2ccn(S(=O)(=O)c3ccc(C)cc3)n2)c(I)c1
InChIInChI=1S/C19H17IN2O6S2/c1-13-3-6-16(7-4-13)30(26,27)22-10-9-15(21-22)12-29(24,25)18-8-5-14(11-17(18)20)19(23)28-2/h3-11H,12H2,1-2H3
InChIKeyJXFUALQHSRFATN-UHFFFAOYSA-N
XLogP2.79
TPSA112.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.39
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]propanoate
CID 19780306
methyl 3-amino-4-[(1-pyridin-4-ylpyrazol-3-yl)methylsulfonyl]benzoate
CID 172616372
methyl 4-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]sulfonylmethyl]benzoate
CID 28635499
ethyl 4-[1-(4-methylphenyl)sulfonylpyrazol-3-yl]-2,4-dioxobutanoate
CID 69379486
methyl 4-[(1-methylpyrazol-3-yl)methylsulfamoyl]-3-nitrobenzoate
CID 172616311
methyl 4-[2-iodo-4-(4-methylphenyl)sulfonylphenyl]benzoate
CID 24813422
methyl 3-chloro-1-(4-methylphenyl)sulfonylindole-6-carboxylate
CID 54058252
methyl 7-bromo-1-(4-methylphenyl)sulfonylindole-5-carboxylate
CID 139561572
methyl 4-methylbenzoate
CID 7455
methyl 4-methylbenzoate
CID 91113291
dimethyl 2-[[1-(4-methylphenyl)sulfonylpiperidine-4-carbonyl]amino]benzene-1,4-dicarboxylate
CID 55341691
methyl 3-[[4-(4-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]benzoate
CID 8742829

Frequently Asked Questions

What is the IUPAC name of methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate?
The IUPAC name of methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate (CID 172616104) is methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate.
What is the SMILES notation for methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate?
The canonical SMILES for methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate is COC(=O)c1ccc(S(=O)(=O)Cc2ccn(S(=O)(=O)c3ccc(C)cc3)n2)c(I)c1.
What is the InChIKey of methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate?
The InChIKey is JXFUALQHSRFATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17IN2O6S2/c1-13-3-6-16(7-4-13)30(26,27)22-10-9-15(21-22)12-29(24,25)18-8-5-14(11-17(18)20)19(23)28-2/h3-11H,12H2,1-2H3.
What are the key properties of methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate?
methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate has a molecular weight of 560.39 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-iodo-4-[[1-(4-methylphenyl)sulfonylpyrazol-3-yl]methylsulfonyl]benzoate is sourced from PubChem (CID 172616104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).