2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride

C15H16ClNO4S — CID 50894365

IUPAC2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
SMILESCc1ccc(S(=O)(=O)N(Cc2ccco2)C(C)C(=O)Cl)cc1
InChIInChI=1S/C15H16ClNO4S/c1-11-5-7-14(8-6-11)22(19,20)17(12(2)15(16)18)10-13-4-3-9-21-13/h3-9,12H,10H2,1-2H3
InChIKeyNOPFMHWWBKOHHZ-UHFFFAOYSA-N
MW341.82 g/mol
LogP2.93
Rot. Bonds6

About 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride

2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride (PubChem CID 50894365) has the molecular formula C15H16ClNO4S and a molecular weight of 341.82 g/mol. Its IUPAC name is 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride.

Molecular Properties

Compound Name2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
PubChem CID50894365
Molecular FormulaC15H16ClNO4S
Molecular Weight341.82 g/mol
Exact Mass341.05
IUPAC Name2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride
SMILESCc1ccc(S(=O)(=O)N(Cc2ccco2)C(C)C(=O)Cl)cc1
InChIInChI=1S/C15H16ClNO4S/c1-11-5-7-14(8-6-11)22(19,20)17(12(2)15(16)18)10-13-4-3-9-21-13/h3-9,12H,10H2,1-2H3
InChIKeyNOPFMHWWBKOHHZ-UHFFFAOYSA-N
XLogP2.93
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.82
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
The IUPAC name of 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride (CID 50894365) is 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride.
What is the SMILES notation for 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
The canonical SMILES for 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride is Cc1ccc(S(=O)(=O)N(Cc2ccco2)C(C)C(=O)Cl)cc1.
What is the InChIKey of 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
The InChIKey is NOPFMHWWBKOHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO4S/c1-11-5-7-14(8-6-11)22(19,20)17(12(2)15(16)18)10-13-4-3-9-21-13/h3-9,12H,10H2,1-2H3.
What are the key properties of 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride?
2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride has a molecular weight of 341.82 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[furan-2-ylmethyl-(4-methylphenyl)sulfonylamino]propanoyl chloride is sourced from PubChem (CID 50894365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).