methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate

C17H16ClIN2O5S — CID 2209535

IUPACmethyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C17H16ClIN2O5S/c1-26-17(23)11-3-8-14(18)15(9-11)20-16(22)10-21(27(2,24)25)13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyAGVPDOKIKNXBCM-UHFFFAOYSA-N
MW522.75 g/mol
LogP3.14
Rot. Bonds6

About methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate

methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate (PubChem CID 2209535) has the molecular formula C17H16ClIN2O5S and a molecular weight of 522.75 g/mol. Its IUPAC name is methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
PubChem CID2209535
Molecular FormulaC17H16ClIN2O5S
Molecular Weight522.75 g/mol
Exact Mass521.95
IUPAC Namemethyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C17H16ClIN2O5S/c1-26-17(23)11-3-8-14(18)15(9-11)20-16(22)10-21(27(2,24)25)13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,22)
InChIKeyAGVPDOKIKNXBCM-UHFFFAOYSA-N
XLogP3.14
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.75
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 2228942
methyl 3-[[2-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]acetyl]amino]-4-chlorobenzoate
CID 2227163
methyl 4-chloro-3-[[2-(N-methylsulfonyl-3-nitroanilino)acetyl]amino]benzoate
CID 21371778
methyl 3-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]amino]-4-chlorobenzoate
CID 126271518
N-(4-chloro-2-methylphenyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 4016109
methyl 4-chloro-3-[[2-[cyclopentyl(methylsulfonyl)amino]acetyl]amino]benzoate
CID 113148972
N-(3-chloro-4-methylphenyl)-2-(4-iodo-N-methylsulfonylanilino)acetamide
CID 126035088
2-(3-chloro-4-methyl-N-methylsulfonylanilino)-N-(4-iodo-2-methylphenyl)acetamide
CID 126137101
methyl 4-chloro-3-[[2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetyl]amino]benzoate
CID 38039964
methyl 4-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]benzoate
CID 113153933
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 126132614
dimethyl 2-[[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]benzene-1,4-dicarboxylate
CID 126276858

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate (CID 2209535) is methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)CN(c2ccc(I)cc2)S(C)(=O)=O)c1.
What is the InChIKey of methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate?
The InChIKey is AGVPDOKIKNXBCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClIN2O5S/c1-26-17(23)11-3-8-14(18)15(9-11)20-16(22)10-21(27(2,24)25)13-6-4-12(19)5-7-13/h3-9H,10H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate?
methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate has a molecular weight of 522.75 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]benzoate is sourced from PubChem (CID 2209535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).