methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

C10H8ClF6NO4S2 — CID 87451510

IUPACmethyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8ClF6NO4S2/c1-22-8(19)6(7(9(12,13)14)10(15,16)17)18-24(20,21)5-3-2-4(11)23-5/h2-3,6-7,18H,1H3
InChIKeyIMOFWDXJMBPZQA-UHFFFAOYSA-N
MW419.75 g/mol
LogP2.96
Rot. Bonds5

About methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate

methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (PubChem CID 87451510) has the molecular formula C10H8ClF6NO4S2 and a molecular weight of 419.75 g/mol. Its IUPAC name is methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.

Molecular Properties

Compound Namemethyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
PubChem CID87451510
Molecular FormulaC10H8ClF6NO4S2
Molecular Weight419.75 g/mol
Exact Mass418.95
IUPAC Namemethyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate
SMILESCOC(=O)C(NS(=O)(=O)c1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8ClF6NO4S2/c1-22-8(19)6(7(9(12,13)14)10(15,16)17)18-24(20,21)5-3-2-4(11)23-5/h2-3,6-7,18H,1H3
InChIKeyIMOFWDXJMBPZQA-UHFFFAOYSA-N
XLogP2.96
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate with MolForge

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Related Compounds

methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoate
CID 43405378
2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-methylpentanamide
CID 78786909
2-[(5-chlorothiophen-2-yl)sulfonylamino]-N'-hydroxy-3-methylbutanimidamide
CID 77038493
(2R)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-3-hydroxypropanoic acid
CID 80751001
(2S)-2-amino-4,4,4-trifluoro-3-(trifluoromethyl)butan-1-ol;5-chlorothiophene-2-sulfonyl chloride;5-chloro-N-[(2S)-4,4,4-trifluoro-1-hydroxy-3-(trifluoromethyl)butan-2-yl]thiophene-2-sulfonamide;methane;hydrochloride
CID 159664258
5-chloro-N-[(2R,3S,4S)-2-hydroxy-4-methylhexan-3-yl]thiophene-2-sulfonamide
CID 66930253
5-chloro-N-(5,5,5-trifluoro-1-hydroxy-3-methylpentan-2-yl)thiophene-2-sulfonamide
CID 72786260
methyl N-[(5-chlorothiophen-2-yl)sulfonylamino]carbamate
CID 8501031
N-(5-chlorothiophen-2-yl)sulfonyl-2-methylpropanamide
CID 47108883
methyl 2-[[2-[(5-chlorothiophen-2-yl)sulfonylamino]acetyl]amino]-4-methylpentanoate
CID 3513146
ethyl (2S)-3-[(5-chlorothiophen-2-yl)sulfonylamino]-2-hydroxy-2-methylpropanoate
CID 97307644
methyl 2-[(2-chloro-1,3-thiazol-5-yl)sulfonylamino]-3-methylbutanoate
CID 43455982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The IUPAC name of methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate (CID 87451510) is methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate.
What is the SMILES notation for methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The canonical SMILES for methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is COC(=O)C(NS(=O)(=O)c1ccc(Cl)s1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
The InChIKey is IMOFWDXJMBPZQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClF6NO4S2/c1-22-8(19)6(7(9(12,13)14)10(15,16)17)18-24(20,21)5-3-2-4(11)23-5/h2-3,6-7,18H,1H3.
What are the key properties of methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate?
methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate has a molecular weight of 419.75 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(5-chlorothiophen-2-yl)sulfonylamino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoate is sourced from PubChem (CID 87451510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).