5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride

C13H20ClNO4S — CID 79471079

IUPAC5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
SMILESCCC(C)CN(CC)C(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C13H20ClNO4S/c1-5-9(3)8-15(6-2)13(16)11-7-12(10(4)19-11)20(14,17)18/h7,9H,5-6,8H2,1-4H3
InChIKeyVRYCEKLEOSGQPC-UHFFFAOYSA-N
MW321.83 g/mol
LogP3.02
Rot. Bonds6

About 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride

5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride (PubChem CID 79471079) has the molecular formula C13H20ClNO4S and a molecular weight of 321.83 g/mol. Its IUPAC name is 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride.

Molecular Properties

Compound Name5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
PubChem CID79471079
Molecular FormulaC13H20ClNO4S
Molecular Weight321.83 g/mol
Exact Mass321.08
IUPAC Name5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride
SMILESCCC(C)CN(CC)C(=O)c1cc(S(=O)(=O)Cl)c(C)o1
InChIInChI=1S/C13H20ClNO4S/c1-5-9(3)8-15(6-2)13(16)11-7-12(10(4)19-11)20(14,17)18/h7,9H,5-6,8H2,1-4H3
InChIKeyVRYCEKLEOSGQPC-UHFFFAOYSA-N
XLogP3.02
TPSA67.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
The IUPAC name of 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride (CID 79471079) is 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride.
What is the SMILES notation for 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
The canonical SMILES for 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride is CCC(C)CN(CC)C(=O)c1cc(S(=O)(=O)Cl)c(C)o1.
What is the InChIKey of 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
The InChIKey is VRYCEKLEOSGQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO4S/c1-5-9(3)8-15(6-2)13(16)11-7-12(10(4)19-11)20(14,17)18/h7,9H,5-6,8H2,1-4H3.
What are the key properties of 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride?
5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride has a molecular weight of 321.83 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[ethyl(2-methylbutyl)carbamoyl]-2-methylfuran-3-sulfonyl chloride is sourced from PubChem (CID 79471079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).