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

C13H14ClNO4S — CID 65372959

IUPAC3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC1CC1)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H14ClNO4S/c14-20(17,18)9-3-4-12-10(5-9)11(7-19-12)13(16)15-6-8-1-2-8/h3-5,8,11H,1-2,6-7H2,(H,15,16)
InChIKeyMOHUDHIFDLSETA-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.62
Rot. Bonds4

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

3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (PubChem CID 65372959) has the molecular formula C13H14ClNO4S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.

Molecular Properties

Compound Name3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
PubChem CID65372959
Molecular FormulaC13H14ClNO4S
Molecular Weight315.78 g/mol
Exact Mass315.03
IUPAC Name3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride
SMILESO=C(NCC1CC1)C1COc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H14ClNO4S/c14-20(17,18)9-3-4-12-10(5-9)11(7-19-12)13(16)15-6-8-1-2-8/h3-5,8,11H,1-2,6-7H2,(H,15,16)
InChIKeyMOHUDHIFDLSETA-UHFFFAOYSA-N
XLogP1.62
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The IUPAC name of 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride (CID 65372959) is 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride.
What is the SMILES notation for 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The canonical SMILES for 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is O=C(NCC1CC1)C1COc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
The InChIKey is MOHUDHIFDLSETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4S/c14-20(17,18)9-3-4-12-10(5-9)11(7-19-12)13(16)15-6-8-1-2-8/h3-5,8,11H,1-2,6-7H2,(H,15,16).
What are the key properties of 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride?
3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride has a molecular weight of 315.78 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylcarbamoyl)-2,3-dihydro-1-benzofuran-5-sulfonyl chloride is sourced from PubChem (CID 65372959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).