ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate

C22H18ClNO5S — CID 5000421

IUPACethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C22H18ClNO5S/c1-3-28-22(25)20-13(2)29-21-17-7-5-4-6-16(17)19(12-18(20)21)24-30(26,27)15-10-8-14(23)9-11-15/h4-12,24H,3H2,1-2H3
InChIKeyKDVUJEGTLDKHTR-UHFFFAOYSA-N
MW443.91 g/mol
LogP5.53
Rot. Bonds5

About ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate

ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate (PubChem CID 5000421) has the molecular formula C22H18ClNO5S and a molecular weight of 443.91 g/mol. Its IUPAC name is ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
PubChem CID5000421
Molecular FormulaC22H18ClNO5S
Molecular Weight443.91 g/mol
Exact Mass443.06
IUPAC Nameethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12
InChIInChI=1S/C22H18ClNO5S/c1-3-28-22(25)20-13(2)29-21-17-7-5-4-6-16(17)19(12-18(20)21)24-30(26,27)15-10-8-14(23)9-11-15/h4-12,24H,3H2,1-2H3
InChIKeyKDVUJEGTLDKHTR-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

ethyl 5-(benzenesulfonamido)-2-phenylbenzo[g][1]benzofuran-3-carboxylate
CID 1490255
methyl 2-methyl-5-[(4-methylphenyl)sulfonylamino]benzo[g][1]benzofuran-3-carboxylate
CID 2486172
N-(3-acetyl-2-methylbenzo[g][1]benzofuran-5-yl)-4-ethylbenzenesulfonamide
CID 1105992
5-[(4-ethoxyphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 16761798
ethyl 7-chloro-2-methyl-5-(naphthalen-2-ylsulfonylamino)-1-benzofuran-3-carboxylate
CID 4049549
5-[(4-fluorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylic acid
CID 7574180
ethyl 2-methyl-5-[(4-methylphenyl)sulfamoyl]benzo[g][1]benzofuran-3-carboxylate
CID 171977289
5-(benzenesulfonamido)-2-methyl-N-phenylbenzo[g][1]benzofuran-3-carboxamide
CID 25037352
ethyl 5-(benzenesulfonamido)-7-bromo-2-methyl-1-benzofuran-3-carboxylate
CID 1364614
ethyl 5-hydroxy-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 678599
heptyl 5-[(2,5-dimethylphenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate
CID 2486248
ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 99667613

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The IUPAC name of ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate (CID 5000421) is ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The canonical SMILES for ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate is CCOC(=O)c1c(C)oc2c1cc(NS(=O)(=O)c1ccc(Cl)cc1)c1ccccc12.
What is the InChIKey of ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
The InChIKey is KDVUJEGTLDKHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClNO5S/c1-3-28-22(25)20-13(2)29-21-17-7-5-4-6-16(17)19(12-18(20)21)24-30(26,27)15-10-8-14(23)9-11-15/h4-12,24H,3H2,1-2H3.
What are the key properties of ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate?
ethyl 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][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 5-[(4-chlorophenyl)sulfonylamino]-2-methylbenzo[g][1]benzofuran-3-carboxylate is sourced from PubChem (CID 5000421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).