5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride

C14H22ClNO3S2 — CID 65372931

IUPAC5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride
SMILESCC(C)(C)CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C14H22ClNO3S2/c1-13(2,3)9-14(4,5)16-11(17)8-10-6-7-12(20-10)21(15,18)19/h6-7H,8-9H2,1-5H3,(H,16,17)
InChIKeyHSYLEWORNORZJH-UHFFFAOYSA-N
MW351.92 g/mol
LogP3.55
Rot. Bonds5

About 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride

5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride (PubChem CID 65372931) has the molecular formula C14H22ClNO3S2 and a molecular weight of 351.92 g/mol. Its IUPAC name is 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride
PubChem CID65372931
Molecular FormulaC14H22ClNO3S2
Molecular Weight351.92 g/mol
Exact Mass351.07
IUPAC Name5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride
SMILESCC(C)(C)CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C14H22ClNO3S2/c1-13(2,3)9-14(4,5)16-11(17)8-10-6-7-12(20-10)21(15,18)19/h6-7H,8-9H2,1-5H3,(H,16,17)
InChIKeyHSYLEWORNORZJH-UHFFFAOYSA-N
XLogP3.55
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride (CID 65372931) is 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride is CC(C)(C)CC(C)(C)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride?
The InChIKey is HSYLEWORNORZJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO3S2/c1-13(2,3)9-14(4,5)16-11(17)8-10-6-7-12(20-10)21(15,18)19/h6-7H,8-9H2,1-5H3,(H,16,17).
What are the key properties of 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride?
5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride has a molecular weight of 351.92 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 65372931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).