methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate

C25H23ClF2N2O6S — CID 91432410

IUPACmethyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C=O)OCC(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClF2N2O6S/c1-17(15-36-29(16-31)14-18-3-5-19(6-4-18)25(32)35-2)30(24-13-21(27)9-12-23(24)28)37(33,34)22-10-7-20(26)8-11-22/h3-13,16-17H,14-15H2,1-2H3
InChIKeyYZRGJESOWXWPPD-UHFFFAOYSA-N
MW552.98 g/mol
LogP4.58
Rot. Bonds11

About methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate

methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate (PubChem CID 91432410) has the molecular formula C25H23ClF2N2O6S and a molecular weight of 552.98 g/mol. Its IUPAC name is methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate
PubChem CID91432410
Molecular FormulaC25H23ClF2N2O6S
Molecular Weight552.98 g/mol
Exact Mass552.09
IUPAC Namemethyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(C=O)OCC(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H23ClF2N2O6S/c1-17(15-36-29(16-31)14-18-3-5-19(6-4-18)25(32)35-2)30(24-13-21(27)9-12-23(24)28)37(33,34)22-10-7-20(26)8-11-22/h3-13,16-17H,14-15H2,1-2H3
InChIKeyYZRGJESOWXWPPD-UHFFFAOYSA-N
XLogP4.58
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.98
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate (CID 91432410) is methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate is COC(=O)c1ccc(CN(C=O)OCC(C)N(c2cc(F)ccc2F)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate?
The InChIKey is YZRGJESOWXWPPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N2O6S/c1-17(15-36-29(16-31)14-18-3-5-19(6-4-18)25(32)35-2)30(24-13-21(27)9-12-23(24)28)37(33,34)22-10-7-20(26)8-11-22/h3-13,16-17H,14-15H2,1-2H3.
What are the key properties of methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate?
methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate has a molecular weight of 552.98 g/mol, XLogP of 4.58, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(N-(4-chlorophenyl)sulfonyl-2,5-difluoroanilino)propoxy-formylamino]methyl]benzoate is sourced from PubChem (CID 91432410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).