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

C14H16ClNO4S — CID 65372271

IUPAC3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC1CCC1)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H16ClNO4S/c15-21(18,19)10-4-5-13-11(6-10)12(8-20-13)14(17)16-7-9-2-1-3-9/h4-6,9,12H,1-3,7-8H2,(H,16,17)
InChIKeySOTLSJWETAKMOP-UHFFFAOYSA-N
MW329.81 g/mol
LogP2.01
Rot. Bonds4

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

3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65372271) has the molecular formula C14H16ClNO4S and a molecular weight of 329.81 g/mol. Its IUPAC name is 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65372271
Molecular FormulaC14H16ClNO4S
Molecular Weight329.81 g/mol
Exact Mass329.05
IUPAC Name3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC1CCC1)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C14H16ClNO4S/c15-21(18,19)10-4-5-13-11(6-10)12(8-20-13)14(17)16-7-9-2-1-3-9/h4-6,9,12H,1-3,7-8H2,(H,16,17)
InChIKeySOTLSJWETAKMOP-UHFFFAOYSA-N
XLogP2.01
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65372271) is 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is O=C(NCC1CCC1)C1COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is SOTLSJWETAKMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO4S/c15-21(18,19)10-4-5-13-11(6-10)12(8-20-13)14(17)16-7-9-2-1-3-9/h4-6,9,12H,1-3,7-8H2,(H,16,17).
What are the key properties of 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 329.81 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclobutylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65372271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).