5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid

C19H23NO6S — CID 120821824

IUPAC5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)Nc2cccc(CS(=O)(=O)C(C)(C)C)c2)cc1C(=O)O
InChIInChI=1S/C19H23NO6S/c1-5-15-14(18(22)23)10-16(26-15)17(21)20-13-8-6-7-12(9-13)11-27(24,25)19(2,3)4/h6-10H,5,11H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyITEUPYSLMNZSJY-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.51
Rot. Bonds6

About 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid

5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid (PubChem CID 120821824) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
PubChem CID120821824
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
SMILESCCc1oc(C(=O)Nc2cccc(CS(=O)(=O)C(C)(C)C)c2)cc1C(=O)O
InChIInChI=1S/C19H23NO6S/c1-5-15-14(18(22)23)10-16(26-15)17(21)20-13-8-6-7-12(9-13)11-27(24,25)19(2,3)4/h6-10H,5,11H2,1-4H3,(H,20,21)(H,22,23)
InChIKeyITEUPYSLMNZSJY-UHFFFAOYSA-N
XLogP3.51
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-[(4,5-diethylfuran-2-carbonyl)amino]phenyl]acetic acid
CID 119352015
5-[[3-(dimethylcarbamoylamino)phenyl]methylcarbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822057
2-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]benzamide;hydrochloride
CID 119945428
5-[[4-(butylsulfonylamino)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid
CID 120822028
2-ethyl-5-[[4-(2-hydroxy-2-methylpropoxy)phenyl]carbamoyl]furan-3-carboxylic acid
CID 120821942
4-amino-N-[3-(tert-butylsulfonylmethyl)phenyl]butanamide
CID 119324076
5-ethyl-N-[3-(sulfamoylmethyl)phenyl]furan-2-carboxamide
CID 60610670
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119784303
2-ethyl-5-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]furan-3-carboxylic acid
CID 120822190
2-ethyl-5-[[2-(methoxymethyl)phenyl]carbamoyl]furan-3-carboxylic acid
CID 120821047
2-ethyl-5-[[2-methyl-2-(2-methylphenyl)propyl]carbamoyl]furan-3-carboxylic acid
CID 120821493
N-[3-(tert-butylsulfonylmethyl)phenyl]-2-methyl-3-phenylsulfanylpropanamide
CID 86940762

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
The IUPAC name of 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid (CID 120821824) is 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
The canonical SMILES for 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid is CCc1oc(C(=O)Nc2cccc(CS(=O)(=O)C(C)(C)C)c2)cc1C(=O)O.
What is the InChIKey of 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
The InChIKey is ITEUPYSLMNZSJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-5-15-14(18(22)23)10-16(26-15)17(21)20-13-8-6-7-12(9-13)11-27(24,25)19(2,3)4/h6-10H,5,11H2,1-4H3,(H,20,21)(H,22,23).
What are the key properties of 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid?
5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid has a molecular weight of 393.46 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(tert-butylsulfonylmethyl)phenyl]carbamoyl]-2-ethylfuran-3-carboxylic acid is sourced from PubChem (CID 120821824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).