5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride

C13H20ClNO3S2 — CID 65396098

IUPAC5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCCC(CC)C(C)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C13H20ClNO3S2/c1-4-10(5-2)9(3)15-12(16)8-11-6-7-13(19-11)20(14,17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16)
InChIKeySJYJDQILHUUZDD-UHFFFAOYSA-N
MW337.89 g/mol
LogP3.16
Rot. Bonds7

About 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride

5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride (PubChem CID 65396098) has the molecular formula C13H20ClNO3S2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
PubChem CID65396098
Molecular FormulaC13H20ClNO3S2
Molecular Weight337.89 g/mol
Exact Mass337.06
IUPAC Name5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCCC(CC)C(C)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C13H20ClNO3S2/c1-4-10(5-2)9(3)15-12(16)8-11-6-7-13(19-11)20(14,17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16)
InChIKeySJYJDQILHUUZDD-UHFFFAOYSA-N
XLogP3.16
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride (CID 65396098) is 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride is CCC(CC)C(C)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The InChIKey is SJYJDQILHUUZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO3S2/c1-4-10(5-2)9(3)15-12(16)8-11-6-7-13(19-11)20(14,17)18/h6-7,9-10H,4-5,8H2,1-3H3,(H,15,16).
What are the key properties of 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride has a molecular weight of 337.89 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 65396098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).