5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

C26H24N2O5S — CID 167174350

IUPAC5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)N(CCc3ccccc3)Cc3ccc(C(N)=O)cc3)cc12
InChIInChI=1S/C26H24N2O5S/c1-17-22-15-21(11-12-23(22)33-24(17)26(30)31)34(32)28(14-13-18-5-3-2-4-6-18)16-19-7-9-20(10-8-19)25(27)29/h2-12,15H,13-14,16H2,1H3,(H2,27,29)(H,30,31)
InChIKeyUFGXKXWPABKZEU-UHFFFAOYSA-N
MW476.55 g/mol
LogP4.31
Rot. Bonds9

About 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid

5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (PubChem CID 167174350) has the molecular formula C26H24N2O5S and a molecular weight of 476.55 g/mol. Its IUPAC name is 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
PubChem CID167174350
Molecular FormulaC26H24N2O5S
Molecular Weight476.55 g/mol
Exact Mass476.14
IUPAC Name5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
SMILESCc1c(C(=O)O)oc2ccc(S(=O)N(CCc3ccccc3)Cc3ccc(C(N)=O)cc3)cc12
InChIInChI=1S/C26H24N2O5S/c1-17-22-15-21(11-12-23(22)33-24(17)26(30)31)34(32)28(14-13-18-5-3-2-4-6-18)16-19-7-9-20(10-8-19)25(27)29/h2-12,15H,13-14,16H2,1H3,(H2,27,29)(H,30,31)
InChIKeyUFGXKXWPABKZEU-UHFFFAOYSA-N
XLogP4.31
TPSA113.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-(1-Cyclohexenyl)ethylsulfamoyl]-3-methyl-2-benzofurancarboxylic acid
CID 3241823
GPR132 antagonist 1
CID 4319354
5-[(Benzylamino)sulfonyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3237628
3-Methyl-5-{[(4-methylbenzyl)amino]sulfonyl}-1-benzofuran-2-carboxylic acid
CID 3239425
5-[(Diethylamino)sulfonyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3240289
3-Methyl-5-[(4-phenylpiperazin-1-yl)sulfonyl]-1-benzofuran-2-carboxylic acid
CID 3242744
5-[(3,5-Dimethylpiperidin-1-yl)sulfonyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 3243996
1-[(2-Carboxy-3-methyl-1-benzofuran-5-yl)sulfonyl]piperidine-2-carboxylic acid
CID 5308461
3-Methyl-5-(pyrrolidine-1-sulfonyl)-1-benzofuran-2-carboxylic acid
CID 3381775
3-Methyl-5-[(4-methylpiperidin-1-yl)sulfonyl]-1-benzofuran-2-carboxylic acid
CID 3240912
5-(N,N-Diethylsulfamoyl)-3-methyl-N-(4-methylbenzyl)benzofuran-2-carboxamide
CID 9550765
5-{[(4-Fluorobenzyl)amino]sulfonyl}-3-methyl-1-benzofuran-2-carboxylic acid
CID 3235597

Frequently Asked Questions

What is the IUPAC name of 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid (CID 167174350) is 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is Cc1c(C(=O)O)oc2ccc(S(=O)N(CCc3ccccc3)Cc3ccc(C(N)=O)cc3)cc12.
What is the InChIKey of 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
The InChIKey is UFGXKXWPABKZEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O5S/c1-17-22-15-21(11-12-23(22)33-24(17)26(30)31)34(32)28(14-13-18-5-3-2-4-6-18)16-19-7-9-20(10-8-19)25(27)29/h2-12,15H,13-14,16H2,1H3,(H2,27,29)(H,30,31).
What are the key properties of 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid?
5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid has a molecular weight of 476.55 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carbamoylphenyl)methyl-(2-phenylethyl)sulfinamoyl]-3-methyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).