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

C13H16ClNO4S — CID 65368048

IUPAC2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)CNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C13H16ClNO4S/c1-8(2)7-15-13(16)12-6-9-5-10(20(14,17)18)3-4-11(9)19-12/h3-5,8,12H,6-7H2,1-2H3,(H,15,16)
InChIKeyNRJCKVFKTHRULV-UHFFFAOYSA-N
MW317.79 g/mol
LogP1.69
Rot. Bonds4

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

2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65368048) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65368048
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESCC(C)CNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1
InChIInChI=1S/C13H16ClNO4S/c1-8(2)7-15-13(16)12-6-9-5-10(20(14,17)18)3-4-11(9)19-12/h3-5,8,12H,6-7H2,1-2H3,(H,15,16)
InChIKeyNRJCKVFKTHRULV-UHFFFAOYSA-N
XLogP1.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65368048) is 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is CC(C)CNC(=O)C1Cc2cc(S(=O)(=O)Cl)ccc2O1.
What is the InChIKey of 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is NRJCKVFKTHRULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-8(2)7-15-13(16)12-6-9-5-10(20(14,17)18)3-4-11(9)19-12/h3-5,8,12H,6-7H2,1-2H3,(H,15,16).
What are the key properties of 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 317.79 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65368048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).