3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

C12H14ClNO4S — CID 65368604

IUPAC3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)NC(=O)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H14ClNO4S/c1-7(2)14-12(15)10-6-18-11-4-3-8(5-9(10)11)19(13,16)17/h3-5,7,10H,6H2,1-2H3,(H,14,15)
InChIKeyJAOMJQZXTSGNKO-UHFFFAOYSA-N
MW303.77 g/mol
LogP1.61
Rot. Bonds3

About 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride

3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65368604) has the molecular formula C12H14ClNO4S and a molecular weight of 303.77 g/mol. Its IUPAC name is 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65368604
Molecular FormulaC12H14ClNO4S
Molecular Weight303.77 g/mol
Exact Mass303.03
IUPAC Name3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)NC(=O)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C12H14ClNO4S/c1-7(2)14-12(15)10-6-18-11-4-3-8(5-9(10)11)19(13,16)17/h3-5,7,10H,6H2,1-2H3,(H,14,15)
InChIKeyJAOMJQZXTSGNKO-UHFFFAOYSA-N
XLogP1.61
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(tert-butylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65370642
3-(cyclopentylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65367607
3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372271
3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372959
3-(2,2,2-trifluoroethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
CID 65372967
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-butan-2-yl-N-methyl-5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 65388913
N-ethyl-N-methyl-5-sulfamoyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 65375241
(2S)-3-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]-2-cyano-3-oxo-N-propan-2-ylpropanamide
CID 99640389
(3S)-N-[(2R)-1-cyanopropan-2-yl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 95359121

Frequently Asked Questions

What is the IUPAC name of 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65368604) is 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is CC(C)NC(=O)C1COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is JAOMJQZXTSGNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4S/c1-7(2)14-12(15)10-6-18-11-4-3-8(5-9(10)11)19(13,16)17/h3-5,7,10H,6H2,1-2H3,(H,14,15).
What are the key properties of 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 303.77 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(propan-2-ylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65368604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).