2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide

C24H22F3NO7S2 — CID 11226720

IUPAC2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H22F3NO7S2/c1-15(28-23(29)24(25,26)27)16-4-9-19(10-5-16)36(30,31)21-13-8-18(35-3)14-22(21)37(32,33)20-11-6-17(34-2)7-12-20/h4-15H,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyMFYYUKISGBGOGR-HNNXBMFYSA-N
MW557.57 g/mol
LogP4.11
Rot. Bonds8

About 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide

2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide (PubChem CID 11226720) has the molecular formula C24H22F3NO7S2 and a molecular weight of 557.57 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide
PubChem CID11226720
Molecular FormulaC24H22F3NO7S2
Molecular Weight557.57 g/mol
Exact Mass557.08
IUPAC Name2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide
SMILESCOc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1
InChIInChI=1S/C24H22F3NO7S2/c1-15(28-23(29)24(25,26)27)16-4-9-19(10-5-16)36(30,31)21-13-8-18(35-3)14-22(21)37(32,33)20-11-6-17(34-2)7-12-20/h4-15H,1-3H3,(H,28,29)/t15-/m0/s1
InChIKeyMFYYUKISGBGOGR-HNNXBMFYSA-N
XLogP4.11
TPSA115.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide (CID 11226720) is 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide is COc1ccc(S(=O)(=O)c2cc(OC)ccc2S(=O)(=O)c2ccc([C@H](C)NC(=O)C(F)(F)F)cc2)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide?
The InChIKey is MFYYUKISGBGOGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H22F3NO7S2/c1-15(28-23(29)24(25,26)27)16-4-9-19(10-5-16)36(30,31)21-13-8-18(35-3)14-22(21)37(32,33)20-11-6-17(34-2)7-12-20/h4-15H,1-3H3,(H,28,29)/t15-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide has a molecular weight of 557.57 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]acetamide is sourced from PubChem (CID 11226720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).