3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

C13H16ClNO4S — CID 65370642

IUPAC3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)(C)NC(=O)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H16ClNO4S/c1-13(2,3)15-12(16)10-7-19-11-5-4-8(6-9(10)11)20(14,17)18/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyHCUHQNDRJMOVLI-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.00
Rot. Bonds2

About 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65370642) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65370642
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)(C)NC(=O)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H16ClNO4S/c1-13(2,3)15-12(16)10-7-19-11-5-4-8(6-9(10)11)20(14,17)18/h4-6,10H,7H2,1-3H3,(H,15,16)
InChIKeyHCUHQNDRJMOVLI-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65368604
3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372967
3-(cyclopentylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65367607
3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372959
3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372271
4-(cyclopropylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65367992
4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65368865
4-carbamoyl-3,4-dihydro-2H-chromene-6-sulfonyl chloride
CID 65367733
N-ethyl-N-methyl-5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 65375241
(3S)-6-chlorosulfonyl-3,4-dihydro-2H-chromene-3-carboxylic acid
CID 98119594
3-(tert-butylcarbamoyl)-4-fluorobenzenesulfonyl chloride
CID 65372366
N-butan-2-yl-N-methyl-5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 65388913

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65370642) is 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is CC(C)(C)NC(=O)C1COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is HCUHQNDRJMOVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-13(2,3)15-12(16)10-7-19-11-5-4-8(6-9(10)11)20(14,17)18/h4-6,10H,7H2,1-3H3,(H,15,16).
What are the key properties of 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65370642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).