dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate

C23H18ClFN2O7S — CID 18892720

IUPACdimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C23H18ClFN2O7S/c1-33-22(29)14-9-15(23(30)34-2)11-17(10-14)27-35(31,32)18-7-8-20(19(25)12-18)26-21(28)13-3-5-16(24)6-4-13/h3-12,27H,1-2H3,(H,26,28)
InChIKeyOQBNPFLSDORFCW-UHFFFAOYSA-N
MW520.92 g/mol
LogP4.11
Rot. Bonds7

About dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate

dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate (PubChem CID 18892720) has the molecular formula C23H18ClFN2O7S and a molecular weight of 520.92 g/mol. Its IUPAC name is dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate
PubChem CID18892720
Molecular FormulaC23H18ClFN2O7S
Molecular Weight520.92 g/mol
Exact Mass520.05
IUPAC Namedimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc(C(=O)OC)c1
InChIInChI=1S/C23H18ClFN2O7S/c1-33-22(29)14-9-15(23(30)34-2)11-17(10-14)27-35(31,32)18-7-8-20(19(25)12-18)26-21(28)13-3-5-16(24)6-4-13/h3-12,27H,1-2H3,(H,26,28)
InChIKeyOQBNPFLSDORFCW-UHFFFAOYSA-N
XLogP4.11
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.92
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate (CID 18892720) is dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NS(=O)(=O)c2ccc(NC(=O)c3ccc(Cl)cc3)c(F)c2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
The InChIKey is OQBNPFLSDORFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClFN2O7S/c1-33-22(29)14-9-15(23(30)34-2)11-17(10-14)27-35(31,32)18-7-8-20(19(25)12-18)26-21(28)13-3-5-16(24)6-4-13/h3-12,27H,1-2H3,(H,26,28).
What are the key properties of dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate?
dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate has a molecular weight of 520.92 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[4-[(4-chlorobenzoyl)amino]-3-fluorophenyl]sulfonylamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 18892720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).