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

C18H15ClN2O7S — CID 2867458

IUPACethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H15ClN2O7S/c1-3-27-18(22)17-10(2)28-16-7-4-11(8-13(16)17)20-29(25,26)12-5-6-14(19)15(9-12)21(23)24/h4-9,20H,3H2,1-2H3
InChIKeyWDLNPAXABVKALO-UHFFFAOYSA-N
MW438.85 g/mol
LogP4.28
Rot. Bonds6

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

ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (PubChem CID 2867458) has the molecular formula C18H15ClN2O7S and a molecular weight of 438.85 g/mol. Its IUPAC name is ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
PubChem CID2867458
Molecular FormulaC18H15ClN2O7S
Molecular Weight438.85 g/mol
Exact Mass438.03
IUPAC Nameethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12
InChIInChI=1S/C18H15ClN2O7S/c1-3-27-18(22)17-10(2)28-16-7-4-11(8-13(16)17)20-29(25,26)12-5-6-14(19)15(9-12)21(23)24/h4-9,20H,3H2,1-2H3
InChIKeyWDLNPAXABVKALO-UHFFFAOYSA-N
XLogP4.28
TPSA128.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 54.28
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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Related Compounds

Ethyl 5-{[(4-methoxyphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 9541625
2-Methoxyethyl 2-methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 651741
2-Methoxyethyl 5-(4-ethylbenzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 1733730
N-(3-acetyl-2-methyl-5-benzofuranyl)-N-(4-chloro-3-nitrophenyl)sulfonylacetamide
CID 2866858
Methyl 5-[(4-chloro-3-nitrophenyl)sulfonyl-phenoxycarbonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 4053249
Isopropyl 5-{[(4-ethoxyphenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylate
CID 7013371
Ethyl 5-[(4-methoxyphenyl)sulfonylamino]-2-propyl-1-benzofuran-3-carboxylate
CID 7312224
Ethyl 7-chloro-5-(4-chloro-3-methylbenzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 15991288
2-Methyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylic acid
CID 288666
Ethyl 2-phenyl-5-[(phenylsulfonyl)amino]-1-benzofuran-3-carboxylate
CID 291505
Ethyl 5-{[(4-methylphenyl)sulfonyl]amino}-2-phenyl-1-benzofuran-3-carboxylate
CID 1183867
2-Methoxyethyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]-1-benzofuran-3-carboxylate
CID 1725463

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate (CID 2867458) is ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc12.
What is the InChIKey of ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
The InChIKey is WDLNPAXABVKALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O7S/c1-3-27-18(22)17-10(2)28-16-7-4-11(8-13(16)17)20-29(25,26)12-5-6-14(19)15(9-12)21(23)24/h4-9,20H,3H2,1-2H3.
What are the key properties of ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate?
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate has a molecular weight of 438.85 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate is sourced from PubChem (CID 2867458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).