1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea

C19H23N3O5S — CID 38234241

IUPAC1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea
SMILESCC1(C)Cc2cccc(OCCNC(=O)Nc3cccc(S(N)(=O)=O)c3)c2O1
InChIInChI=1S/C19H23N3O5S/c1-19(2)12-13-5-3-8-16(17(13)27-19)26-10-9-21-18(23)22-14-6-4-7-15(11-14)28(20,24)25/h3-8,11H,9-10,12H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyPVVJHWOEUWHACB-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.25
Rot. Bonds6

About 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea

1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea (PubChem CID 38234241) has the molecular formula C19H23N3O5S and a molecular weight of 405.48 g/mol. Its IUPAC name is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea
PubChem CID38234241
Molecular FormulaC19H23N3O5S
Molecular Weight405.48 g/mol
Exact Mass405.14
IUPAC Name1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea
SMILESCC1(C)Cc2cccc(OCCNC(=O)Nc3cccc(S(N)(=O)=O)c3)c2O1
InChIInChI=1S/C19H23N3O5S/c1-19(2)12-13-5-3-8-16(17(13)27-19)26-10-9-21-18(23)22-14-6-4-7-15(11-14)28(20,24)25/h3-8,11H,9-10,12H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeyPVVJHWOEUWHACB-UHFFFAOYSA-N
XLogP2.25
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(3-sulfamoylanilino)ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 3543241
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-(3,4-dimethylphenyl)urea
CID 90578657
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-1-sulfamoylpiperidine-4-carboxamide
CID 32600877
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-[[(E)-2-phenylethenyl]sulfonylamino]propanamide
CID 55637211
3-cyano-N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]benzamide
CID 31825043
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-4-[(2-fluorophenyl)sulfamoyl]benzamide
CID 31824874
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(2-phenoxyethoxy)acetamide
CID 55761073
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(methoxymethyl)benzamide
CID 39283875
ethyl 5-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 39285632
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidine-6-carboxamide
CID 55852614
1-[4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]but-2-ynyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 90578670
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanamide
CID 46575837

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea?
The IUPAC name of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea (CID 38234241) is 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea?
The canonical SMILES for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea is CC1(C)Cc2cccc(OCCNC(=O)Nc3cccc(S(N)(=O)=O)c3)c2O1.
What is the InChIKey of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea?
The InChIKey is PVVJHWOEUWHACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5S/c1-19(2)12-13-5-3-8-16(17(13)27-19)26-10-9-21-18(23)22-14-6-4-7-15(11-14)28(20,24)25/h3-8,11H,9-10,12H2,1-2H3,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea?
1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 405.48 g/mol, XLogP of 2.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 38234241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).