[5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate

C15H19NO5S — CID 69174990

IUPAC[5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate
SMILESCC(=O)Oc1cc(S(=O)(=O)NC2CC2)cc2c1OC(C)(C)C2
InChIInChI=1S/C15H19NO5S/c1-9(17)20-13-7-12(22(18,19)16-11-4-5-11)6-10-8-15(2,3)21-14(10)13/h6-7,11,16H,4-5,8H2,1-3H3
InChIKeySLDNGAVLYNNNNT-UHFFFAOYSA-N
MW325.39 g/mol
LogP1.77
Rot. Bonds4

About [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate

[5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate (PubChem CID 69174990) has the molecular formula C15H19NO5S and a molecular weight of 325.39 g/mol. Its IUPAC name is [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate.

Molecular Properties

Compound Name[5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate
PubChem CID69174990
Molecular FormulaC15H19NO5S
Molecular Weight325.39 g/mol
Exact Mass325.10
IUPAC Name[5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate
SMILESCC(=O)Oc1cc(S(=O)(=O)NC2CC2)cc2c1OC(C)(C)C2
InChIInChI=1S/C15H19NO5S/c1-9(17)20-13-7-12(22(18,19)16-11-4-5-11)6-10-8-15(2,3)21-14(10)13/h6-7,11,16H,4-5,8H2,1-3H3
InChIKeySLDNGAVLYNNNNT-UHFFFAOYSA-N
XLogP1.77
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.39
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-sulfonyl chloride
CID 84811098
(5-chloro-2,2-dimethyl-3H-1-benzofuran-7-yl) hydrogen carbonate
CID 67793213
methyl 7-methoxy-2,2-dimethyl-3H-1-benzofuran-5-carboxylate
CID 59560140
N-cyclopropyl-3,5-difluorobenzenesulfonamide
CID 60648847
3,5-dichloro-N-cyclopropylbenzenesulfonamide
CID 26947993
3,5-dimethyl-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79111370
N-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonylamino)cyclohexyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 55361585
N-cyclopropyl-6-(cyclopropylamino)pyridine-3-sulfonamide
CID 96664227
6-(cyclopropylsulfamoyl)-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 16788179
N-[3-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propyl]cyclopropanamine
CID 29015499
cyclohexanol;(2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CID 174624397
N-(1-acetylpiperidin-4-yl)-2-oxo-1,3-dihydroindole-5-sulfonamide
CID 110715026

Frequently Asked Questions

What is the IUPAC name of [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate?
The IUPAC name of [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate (CID 69174990) is [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate.
What is the SMILES notation for [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate?
The canonical SMILES for [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate is CC(=O)Oc1cc(S(=O)(=O)NC2CC2)cc2c1OC(C)(C)C2.
What is the InChIKey of [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate?
The InChIKey is SLDNGAVLYNNNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO5S/c1-9(17)20-13-7-12(22(18,19)16-11-4-5-11)6-10-8-15(2,3)21-14(10)13/h6-7,11,16H,4-5,8H2,1-3H3.
What are the key properties of [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate?
[5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate has a molecular weight of 325.39 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyclopropylsulfamoyl)-2,2-dimethyl-3H-1-benzofuran-7-yl] acetate is sourced from PubChem (CID 69174990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).