2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide

C17H17F3N2O3S3 — CID 130358175

IUPAC2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide
SMILESO=C(NCc1ccc(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O3S3/c18-17(19,20)16(23)21-11-13-5-8-15(27-13)26-12-3-6-14(7-4-12)28(24,25)22-9-1-2-10-22/h3-8H,1-2,9-11H2,(H,21,23)
InChIKeyDMLKOBWPXCYVQG-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.86
Rot. Bonds6

About 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide

2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide (PubChem CID 130358175) has the molecular formula C17H17F3N2O3S3 and a molecular weight of 450.53 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide
PubChem CID130358175
Molecular FormulaC17H17F3N2O3S3
Molecular Weight450.53 g/mol
Exact Mass450.04
IUPAC Name2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide
SMILESO=C(NCc1ccc(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)C(F)(F)F
InChIInChI=1S/C17H17F3N2O3S3/c18-17(19,20)16(23)21-11-13-5-8-15(27-13)26-12-3-6-14(7-4-12)28(24,25)22-9-1-2-10-22/h3-8H,1-2,9-11H2,(H,21,23)
InChIKeyDMLKOBWPXCYVQG-UHFFFAOYSA-N
XLogP3.86
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide with MolForge

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Related Compounds

US10807974, Example 15
CID 130344869
N-[2-[4-[5-(aminomethyl)thiophen-2-yl]sulfonylphenyl]sulfonylethyl]acetamide;hydrochloride
CID 138618957
1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2999598
US10807974, Example 31
CID 130358176
(2S)-1-(2-fluorophenyl)sulfonyl-N-(thiophen-2-ylmethyl)pyrrolidine-2-carboxamide
CID 2517258
2-[(2,6-difluorophenyl)sulfonyl-ethylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4785336
2-[ethyl-(4-fluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 8320592
2-[ethyl-(2,3,4-trifluorophenyl)sulfonylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 24419700
8-(Benzenesulfonyl)-1-[(5-methylthiophen-2-YL)methyl]-1,4,8-triazacycloundecan-5-one
CID 110200892
N-[[5-(cyclohexylsulfamoyl)thiophen-2-yl]methyl]acetamide
CID 45795095
2,2,2-trifluoro-N-[[5-(3-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide
CID 130345268
N-[[5-[4-(dimethylsulfamoyl)phenyl]sulfanylthiophen-2-yl]methyl]-2,2,2-trifluoroacetamide
CID 130358036

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide (CID 130358175) is 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide is O=C(NCc1ccc(Sc2ccc(S(=O)(=O)N3CCCC3)cc2)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide?
The InChIKey is DMLKOBWPXCYVQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N2O3S3/c18-17(19,20)16(23)21-11-13-5-8-15(27-13)26-12-3-6-14(7-4-12)28(24,25)22-9-1-2-10-22/h3-8H,1-2,9-11H2,(H,21,23).
What are the key properties of 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide?
2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide has a molecular weight of 450.53 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[[5-(4-pyrrolidin-1-ylsulfonylphenyl)sulfanylthiophen-2-yl]methyl]acetamide is sourced from PubChem (CID 130358175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).