methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate

C13H12INO4S2 — CID 100548648

IUPACmethyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H12INO4S2/c1-19-12(16)9-15(11-6-4-10(14)5-7-11)21(17,18)13-3-2-8-20-13/h2-8H,9H2,1H3
InChIKeyRNWRDNPAGHLWTM-UHFFFAOYSA-N
MW437.28 g/mol
LogP2.72
Rot. Bonds5

About methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate

methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate (PubChem CID 100548648) has the molecular formula C13H12INO4S2 and a molecular weight of 437.28 g/mol. Its IUPAC name is methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate
PubChem CID100548648
Molecular FormulaC13H12INO4S2
Molecular Weight437.28 g/mol
Exact Mass436.93
IUPAC Namemethyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate
SMILESCOC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1cccs1
InChIInChI=1S/C13H12INO4S2/c1-19-12(16)9-15(11-6-4-10(14)5-7-11)21(17,18)13-3-2-8-20-13/h2-8H,9H2,1H3
InChIKeyRNWRDNPAGHLWTM-UHFFFAOYSA-N
XLogP2.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.28
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-dimethoxy-N-thiophen-2-ylsulfonylanilino)acetate
CID 100548774
methyl 2-[1,3-benzodioxol-5-yl(thiophen-2-ylsulfonyl)amino]acetate
CID 100549320
ethyl 2-(4-methyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100547151
methyl 2-[methyl(thiophen-2-ylsulfonyl)amino]acetate
CID 3312195
methyl 2-[(2-methoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100548327
2-(4-hydroxy-N-thiophen-2-ylsulfonylanilino)acetic acid
CID 60828163
methyl 2-(2-phenyl-N-thiophen-2-ylsulfonylanilino)acetate
CID 100551629
methyl 2-(5-chloro-2-methoxy-N-thiophen-2-ylsulfonylanilino)acetate
CID 100549387
2-(4-methyl-N-thiophen-2-ylsulfonylanilino)-N-(thiophen-2-ylmethyl)acetamide
CID 3236370
methyl 2-chloro-5-[(2-ethoxy-2-oxoethyl)-thiophen-2-ylsulfonylamino]benzoate
CID 100551525
N-[2-(4-methylphenyl)ethyl]-2-(4-methyl-N-thiophen-2-ylsulfonylanilino)acetamide
CID 20855643
methyl 2-[4-[methyl(thiophen-2-ylsulfonyl)amino]phenoxy]acetate
CID 42982225

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate?
The IUPAC name of methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate (CID 100548648) is methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate.
What is the SMILES notation for methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate?
The canonical SMILES for methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate is COC(=O)CN(c1ccc(I)cc1)S(=O)(=O)c1cccs1.
What is the InChIKey of methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate?
The InChIKey is RNWRDNPAGHLWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4S2/c1-19-12(16)9-15(11-6-4-10(14)5-7-11)21(17,18)13-3-2-8-20-13/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate?
methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate has a molecular weight of 437.28 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-iodo-N-thiophen-2-ylsulfonylanilino)acetate is sourced from PubChem (CID 100548648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).