5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride

C11H16FNO3S2 — CID 165460625

IUPAC5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride
SMILESCC(C)CC(=O)NCCc1ccc(S(=O)(=O)F)s1
InChIInChI=1S/C11H16FNO3S2/c1-8(2)7-10(14)13-6-5-9-3-4-11(17-9)18(12,15)16/h3-4,8H,5-7H2,1-2H3,(H,13,14)
InChIKeyACIGDHOTFBDKFU-UHFFFAOYSA-N
MW293.38 g/mol
LogP2.11
Rot. Bonds6

About 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride

5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride (PubChem CID 165460625) has the molecular formula C11H16FNO3S2 and a molecular weight of 293.38 g/mol. Its IUPAC name is 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride.

Molecular Properties

Compound Name5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride
PubChem CID165460625
Molecular FormulaC11H16FNO3S2
Molecular Weight293.38 g/mol
Exact Mass293.06
IUPAC Name5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride
SMILESCC(C)CC(=O)NCCc1ccc(S(=O)(=O)F)s1
InChIInChI=1S/C11H16FNO3S2/c1-8(2)7-10(14)13-6-5-9-3-4-11(17-9)18(12,15)16/h3-4,8H,5-7H2,1-2H3,(H,13,14)
InChIKeyACIGDHOTFBDKFU-UHFFFAOYSA-N
XLogP2.11
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride?
The IUPAC name of 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride (CID 165460625) is 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride.
What is the SMILES notation for 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride?
The canonical SMILES for 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride is CC(C)CC(=O)NCCc1ccc(S(=O)(=O)F)s1.
What is the InChIKey of 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride?
The InChIKey is ACIGDHOTFBDKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16FNO3S2/c1-8(2)7-10(14)13-6-5-9-3-4-11(17-9)18(12,15)16/h3-4,8H,5-7H2,1-2H3,(H,13,14).
What are the key properties of 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride?
5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride has a molecular weight of 293.38 g/mol, XLogP of 2.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl fluoride is sourced from PubChem (CID 165460625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).