methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate

C17H13ClN2O7S — CID 2866837

IUPACmethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C17H13ClN2O7S/c1-9-16(17(21)26-2)12-7-10(3-6-15(12)27-9)19-28(24,25)11-4-5-13(18)14(8-11)20(22)23/h3-8,19H,1-2H3
InChIKeyDVFZZXGPNCNGNM-UHFFFAOYSA-N
MW424.82 g/mol
LogP3.89
Rot. Bonds5

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

methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2866837) has the molecular formula C17H13ClN2O7S and a molecular weight of 424.82 g/mol. Its IUPAC name is methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2866837
Molecular FormulaC17H13ClN2O7S
Molecular Weight424.82 g/mol
Exact Mass424.01
IUPAC Namemethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C17H13ClN2O7S/c1-9-16(17(21)26-2)12-7-10(3-6-15(12)27-9)19-28(24,25)11-4-5-13(18)14(8-11)20(22)23/h3-8,19H,1-2H3
InChIKeyDVFZZXGPNCNGNM-UHFFFAOYSA-N
XLogP3.89
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.82
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 2866837) is methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is COC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12.
What is the InChIKey of methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is DVFZZXGPNCNGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O7S/c1-9-16(17(21)26-2)12-7-10(3-6-15(12)27-9)19-28(24,25)11-4-5-13(18)14(8-11)20(22)23/h3-8,19H,1-2H3.
What are the key properties of methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 424.82 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2866837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).