4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride

C13H16ClNO4S — CID 65368865

IUPAC4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESCCCNC(=O)C1CCOc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H16ClNO4S/c1-2-6-15-13(16)10-5-7-19-12-4-3-9(8-11(10)12)20(14,17)18/h3-4,8,10H,2,5-7H2,1H3,(H,15,16)
InChIKeyRSZPTDFLGUXWJS-UHFFFAOYSA-N
MW317.79 g/mol
LogP2.01
Rot. Bonds4

About 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride

4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (PubChem CID 65368865) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.

Molecular Properties

Compound Name4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
PubChem CID65368865
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Name4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride
SMILESCCCNC(=O)C1CCOc2ccc(S(=O)(=O)Cl)cc21
InChIInChI=1S/C13H16ClNO4S/c1-2-6-15-13(16)10-5-7-19-12-4-3-9(8-11(10)12)20(14,17)18/h3-4,8,10H,2,5-7H2,1H3,(H,15,16)
InChIKeyRSZPTDFLGUXWJS-UHFFFAOYSA-N
XLogP2.01
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 ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The IUPAC name of 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride (CID 65368865) is 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride.
What is the SMILES notation for 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The canonical SMILES for 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is CCCNC(=O)C1CCOc2ccc(S(=O)(=O)Cl)cc21.
What is the InChIKey of 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
The InChIKey is RSZPTDFLGUXWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c1-2-6-15-13(16)10-5-7-19-12-4-3-9(8-11(10)12)20(14,17)18/h3-4,8,10H,2,5-7H2,1H3,(H,15,16).
What are the key properties of 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride?
4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride has a molecular weight of 317.79 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 4-(propylcarbamoyl)-3,4-dihydro-2H-chromene-6-sulfonyl chloride is sourced from PubChem (CID 65368865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).