methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate

C17H18F3NO4S2 — CID 4994942

IUPACmethyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO4S2/c1-16(2,3)13-9-12(14(26-13)15(22)25-4)21-27(23,24)11-7-5-6-10(8-11)17(18,19)20/h5-9,21H,1-4H3
InChIKeyITLJYDMRLRMADE-UHFFFAOYSA-N
MW421.46 g/mol
LogP4.65
Rot. Bonds4

About methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate

methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate (PubChem CID 4994942) has the molecular formula C17H18F3NO4S2 and a molecular weight of 421.46 g/mol. Its IUPAC name is methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
PubChem CID4994942
Molecular FormulaC17H18F3NO4S2
Molecular Weight421.46 g/mol
Exact Mass421.06
IUPAC Namemethyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sc(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3NO4S2/c1-16(2,3)13-9-12(14(26-13)15(22)25-4)21-27(23,24)11-7-5-6-10(8-11)17(18,19)20/h5-9,21H,1-4H3
InChIKeyITLJYDMRLRMADE-UHFFFAOYSA-N
XLogP4.65
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[(4-acetamidophenyl)sulfonylamino]-5-tert-butylthiophene-2-carboxylate
CID 3679697
methyl 3-methyl-4-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzoate
CID 24651236
N-[2-(2,2-dimethylpropanoyl)phenyl]-3-(trifluoromethyl)benzenesulfonamide
CID 135058672
N-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 24502255
N-methyl-4-(methylamino)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzenesulfonamide
CID 52838841
N,N-dimethyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 25494632
N-[4-[[3-(trifluoromethyl)phenyl]sulfonylamino]phenyl]acetamide
CID 2465067
methyl 4-[[[3-(trifluoromethyl)phenyl]sulfonylamino]methyl]benzoate
CID 46556509
2-methyl-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanoic acid
CID 61263607
N-[(2-methylpropan-2-yl)oxy]-3-(trifluoromethyl)benzenesulfonamide
CID 82724634
methyl 4-[[2-(benzenesulfonamido)-5-(trifluoromethyl)anilino]methyl]benzoate
CID 22671955
5-methoxy-N-(2-thiophen-2-ylethyl)-2-[[3-(trifluoromethyl)phenyl]sulfonylamino]benzamide
CID 10299704

Frequently Asked Questions

What is the IUPAC name of methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate (CID 4994942) is methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate is COC(=O)c1sc(C(C)(C)C)cc1NS(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate?
The InChIKey is ITLJYDMRLRMADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO4S2/c1-16(2,3)13-9-12(14(26-13)15(22)25-4)21-27(23,24)11-7-5-6-10(8-11)17(18,19)20/h5-9,21H,1-4H3.
What are the key properties of methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate?
methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate has a molecular weight of 421.46 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-tert-butyl-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]thiophene-2-carboxylate is sourced from PubChem (CID 4994942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).