ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

C27H27N3O5S — CID 166065122

IUPACethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CN3)cc2c1C
InChIInChI=1S/C27H27N3O5S/c1-3-34-27(31)26-19(2)22-17-21(13-14-25(22)35-26)36(32,33)30(16-15-20-9-5-4-6-10-20)24-12-8-7-11-23(24)29-18-28-29/h4-14,17,28H,3,15-16,18H2,1-2H3
InChIKeyGQEKXMOSFUKKCD-UHFFFAOYSA-N
MW505.60 g/mol
LogP4.64
Rot. Bonds9

About ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate

ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (PubChem CID 166065122) has the molecular formula C27H27N3O5S and a molecular weight of 505.60 g/mol. Its IUPAC name is ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
PubChem CID166065122
Molecular FormulaC27H27N3O5S
Molecular Weight505.60 g/mol
Exact Mass505.17
IUPAC Nameethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
SMILESCCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CN3)cc2c1C
InChIInChI=1S/C27H27N3O5S/c1-3-34-27(31)26-19(2)22-17-21(13-14-25(22)35-26)36(32,33)30(16-15-20-9-5-4-6-10-20)24-12-8-7-11-23(24)29-18-28-29/h4-14,17,28H,3,15-16,18H2,1-2H3
InChIKeyGQEKXMOSFUKKCD-UHFFFAOYSA-N
XLogP4.64
TPSA101.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.60
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
ethyl 3-methyl-5-[2-phenylethyl-[2-[2-(pyridine-4-carbonyl)piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 166065154
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
ethyl 3-methyl-5-[2-phenylethyl-[[4-(trifluoromethyl)phenyl]methyl]sulfamoyl]-1-benzofuran-2-carboxylate
CID 167174673
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
ethyl 5-[(2,4-dichlorophenyl)methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174296
ethyl 5-[[2-[(benzylamino)methyl]-4-chlorophenyl]-ethylsulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 170308540
3-methyl-5-[(4-nitrophenyl)-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 175493816
ethyl 3-methyl-5-[(2-phenylacetyl)sulfamoyl]-1-benzofuran-2-carboxylate
CID 169244624
ethyl 3-chloro-5-[2-phenylethyl-(2-piperazin-1-ylphenyl)sulfamoyl]-1H-indole-2-carboxylate
CID 166065095
ethyl 5-[[4-bromo-2-(trifluoromethyl)phenyl]methyl-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 167174160

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate (CID 166065122) is ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is CCOC(=O)c1oc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CN3)cc2c1C.
What is the InChIKey of ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is GQEKXMOSFUKKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O5S/c1-3-34-27(31)26-19(2)22-17-21(13-14-25(22)35-26)36(32,33)30(16-15-20-9-5-4-6-10-20)24-12-8-7-11-23(24)29-18-28-29/h4-14,17,28H,3,15-16,18H2,1-2H3.
What are the key properties of ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate?
ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 505.60 g/mol, XLogP of 4.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[2-(diaziridin-1-yl)phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 166065122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).