ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate

C22H18ClNO5S — CID 4049549

IUPACethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIInChI=1S/C22H18ClNO5S/c1-3-28-22(25)20-13(2)29-21-18(20)11-16(12-19(21)23)24-30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-12,24H,3H2,1-2H3
InChIKeyTVSKCZXXJMLGSV-UHFFFAOYSA-N
MW443.91 g/mol
LogP5.53
Rot. Bonds5

About ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate

ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate (PubChem CID 4049549) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate
PubChem CID4049549
Molecular FormulaC22H18ClNO5S
Molecular Weight443.91 g/mol
Exact Mass443.06
IUPAC Nameethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc4ccccc4c3)cc12
InChIInChI=1S/C22H18ClNO5S/c1-3-28-22(25)20-13(2)29-21-18(20)11-16(12-19(21)23)24-30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-12,24H,3H2,1-2H3
InChIKeyTVSKCZXXJMLGSV-UHFFFAOYSA-N
XLogP5.53
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.91
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetyl-7-chloro-2-methyl-1-benzofuran-5-yl)naphthalene-2-sulfonamide
CID 2333595
ethyl 7-chloro-5-[(2,5-dibromophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 25042342
ethyl 5-(benzenesulfonamido)-7-bromo-2-methyl-1-benzofuran-3-carboxylate
CID 1364614
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 5000421
ethyl 5-[(4-chloro-3-nitrophenyl)sulfonylamino]-2-methyl-1-benzofuran-3-carboxylate
CID 2867458
7-chloro-2-methyl-5-[(4-methylphenyl)sulfonylamino]-N-phenyl-1-benzofuran-3-carboxamide
CID 25047325
ethyl 3-methyl-5-(naphthalen-2-ylsulfamoyl)-1-benzofuran-2-carboxylate
CID 169244642
ethyl 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzo[g][1]benzofuran-3-carboxylate
CID 171977289
7-chloro-2-methyl-5-[(2-methylphenyl)sulfonylamino]-N-phenyl-1-benzofuran-3-carboxamide
CID 25046845
N-(3,5-dichloro-4-hydroxyphenyl)naphthalene-2-sulfonamide
CID 1137620
ethyl 2-(naphthalen-2-ylsulfonylamino)-4-phenylthiophene-3-carboxylate
CID 19203355
propyl 5-(benzenesulfonamido)-2-methyl-1-benzofuran-3-carboxylate
CID 25043109

Frequently Asked Questions

What is the IUPAC name of ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate (CID 4049549) is ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c(Cl)cc(NS(=O)(=O)c3ccc4ccccc4c3)cc12.
What is the InChIKey of ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate?
The InChIKey is TVSKCZXXJMLGSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-3-28-22(25)20-13(2)29-21-18(20)11-16(12-19(21)23)24-30(26,27)17-9-8-14-6-4-5-7-15(14)10-17/h4-12,24H,3H2,1-2H3.
What are the key properties of ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate?
ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate has a molecular weight of 443.91 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 4049549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).