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

C11H16ClNO3S2 — CID 24688936

IUPAC5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride
SMILESCC(C)CC(=O)NCCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C11H16ClNO3S2/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)
InChIKeyOQTLUUPZFGTFAP-UHFFFAOYSA-N
MW309.84 g/mol
LogP2.38
Rot. Bonds6

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

5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride (PubChem CID 24688936) has the molecular formula C11H16ClNO3S2 and a molecular weight of 309.84 g/mol. Its IUPAC name is 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride
PubChem CID24688936
Molecular FormulaC11H16ClNO3S2
Molecular Weight309.84 g/mol
Exact Mass309.03
IUPAC Name5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride
SMILESCC(C)CC(=O)NCCc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C11H16ClNO3S2/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)
InChIKeyOQTLUUPZFGTFAP-UHFFFAOYSA-N
XLogP2.38
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 52.38
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 chloride?
The IUPAC name of 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride (CID 24688936) is 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride is CC(C)CC(=O)NCCc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride?
The InChIKey is OQTLUUPZFGTFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3S2/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 chloride?
5-[2-(3-methylbutanoylamino)ethyl]thiophene-2-sulfonyl chloride has a molecular weight of 309.84 g/mol, XLogP of 2.38, 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 chloride is sourced from PubChem (CID 24688936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).