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

C12H18ClNO3S2 — CID 106331485

IUPAC5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCCC(C)(CC)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C12H18ClNO3S2/c1-4-12(3,5-2)14-10(15)8-9-6-7-11(18-9)19(13,16)17/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyAEXUMMDJOADLPY-UHFFFAOYSA-N
MW323.87 g/mol
LogP2.91
Rot. Bonds6

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

5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride (PubChem CID 106331485) has the molecular formula C12H18ClNO3S2 and a molecular weight of 323.87 g/mol. Its IUPAC name is 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride.

Molecular Properties

Compound Name5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
PubChem CID106331485
Molecular FormulaC12H18ClNO3S2
Molecular Weight323.87 g/mol
Exact Mass323.04
IUPAC Name5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
SMILESCCC(C)(CC)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1
InChIInChI=1S/C12H18ClNO3S2/c1-4-12(3,5-2)14-10(15)8-9-6-7-11(18-9)19(13,16)17/h6-7H,4-5,8H2,1-3H3,(H,14,15)
InChIKeyAEXUMMDJOADLPY-UHFFFAOYSA-N
XLogP2.91
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.87
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl]thiophene-2-sulfonyl chloride
CID 65372931
N-(2-methylbutan-2-yl)-2-(5-sulfamoylthiophen-2-yl)acetamide
CID 39007502
5-[2-(2-methylpropylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65368095
5-[2-(3-ethylpentan-2-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65396098
propyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65395765
5-[2-(tert-butylsulfonylamino)ethyl]thiophene-2-sulfonyl chloride
CID 63687132
5-[2-oxo-2-[propyl(2,2,2-trifluoroethyl)amino]ethyl]thiophene-2-sulfonyl chloride
CID 65370442
5-[(tert-butylsulfonylamino)methyl]thiophene-2-sulfonyl chloride
CID 63687488
5-[(octanoylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173393
2-propoxyethyl 2-(5-chlorosulfonylthiophen-2-yl)acetate
CID 65375313
5-[(4-methylpentanoylamino)methyl]thiophene-2-sulfonyl chloride
CID 43173395
5-[2-(4-ethyl-4-methylpiperidin-1-yl)-2-oxoethyl]thiophene-2-sulfonyl chloride
CID 65398575

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The IUPAC name of 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride (CID 106331485) is 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride.
What is the SMILES notation for 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The canonical SMILES for 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride is CCC(C)(CC)NC(=O)Cc1ccc(S(=O)(=O)Cl)s1.
What is the InChIKey of 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
The InChIKey is AEXUMMDJOADLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO3S2/c1-4-12(3,5-2)14-10(15)8-9-6-7-11(18-9)19(13,16)17/h6-7H,4-5,8H2,1-3H3,(H,14,15).
What are the key properties of 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride?
5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride has a molecular weight of 323.87 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylpentan-3-ylamino)-2-oxoethyl]thiophene-2-sulfonyl chloride is sourced from PubChem (CID 106331485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).