ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C19H17Cl2NO5S — CID 15991288

IUPACethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12
InChIInChI=1S/C19H17Cl2NO5S/c1-4-26-19(23)17-11(3)27-18-14(17)8-12(9-16(18)21)22-28(24,25)13-5-6-15(20)10(2)7-13/h5-9,22H,4H2,1-3H3
InChIKeyUPLYJBUDTFQPAL-UHFFFAOYSA-N
MW442.32 g/mol
LogP5.33
Rot. Bonds5

About ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 15991288) has the molecular formula C19H17Cl2NO5S and a molecular weight of 442.32 g/mol. Its IUPAC name is ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID15991288
Molecular FormulaC19H17Cl2NO5S
Molecular Weight442.32 g/mol
Exact Mass441.02
IUPAC Nameethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12
InChIInChI=1S/C19H17Cl2NO5S/c1-4-26-19(23)17-11(3)27-18-14(17)8-12(9-16(18)21)22-28(24,25)13-5-6-15(20)10(2)7-13/h5-9,22H,4H2,1-3H3
InChIKeyUPLYJBUDTFQPAL-UHFFFAOYSA-N
XLogP5.33
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 15991288) is ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc(Cl)c(C)c3)cc12.
What is the InChIKey of ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is UPLYJBUDTFQPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5S/c1-4-26-19(23)17-11(3)27-18-14(17)8-12(9-16(18)21)22-28(24,25)13-5-6-15(20)10(2)7-13/h5-9,22H,4H2,1-3H3.
What are the key properties of ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 442.32 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-5-[(4-chloro-3-methylphenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 15991288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).