2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide

C23H23F4NO6S2 — CID 162579467

IUPAC2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide
SMILESC/C=C\C=C(\F)CS(=O)(=O)c1cc(OC)ccc1S(=O)(=O)c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H23F4NO6S2/c1-4-5-6-17(24)14-35(30,31)21-13-18(34-3)9-12-20(21)36(32,33)19-10-7-16(8-11-19)15(2)28-22(29)23(25,26)27/h4-13,15H,14H2,1-3H3,(H,28,29)/b5-4-,17-6+/t15-/m0/s1
InChIKeyMAPUULPUWMJHGP-LTJGMLMRSA-N
MW549.56 g/mol
LogP4.47
Rot. Bonds9

About 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide

2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide (PubChem CID 162579467) has the molecular formula C23H23F4NO6S2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide
PubChem CID162579467
Molecular FormulaC23H23F4NO6S2
Molecular Weight549.56 g/mol
Exact Mass549.09
IUPAC Name2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide
SMILESC/C=C\C=C(\F)CS(=O)(=O)c1cc(OC)ccc1S(=O)(=O)c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1
InChIInChI=1S/C23H23F4NO6S2/c1-4-5-6-17(24)14-35(30,31)21-13-18(34-3)9-12-20(21)36(32,33)19-10-7-16(8-11-19)15(2)28-22(29)23(25,26)27/h4-13,15H,14H2,1-3H3,(H,28,29)/b5-4-,17-6+/t15-/m0/s1
InChIKeyMAPUULPUWMJHGP-LTJGMLMRSA-N
XLogP4.47
TPSA106.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-[4-methoxy-2-(4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]propanamide
CID 21035273
N-[(1S)-1-[4-[4-(difluoromethoxy)-2-(2-fluorophenyl)sulfinylphenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 142161001
N-[(1S)-1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651376
N-[1-[4-(4-chlorophenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035256
N-[1-[4-[4-chloro-2-[(2-fluorophenyl)-hydroxymethyl]phenyl]sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 21035243
N-[1-(4-methoxyphenyl)ethyl]-2,2-dimethylpropanamide
CID 17330111
N-[(1S)-1-[4-(4-cyclopropylphenyl)sulfonylphenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58651389
2,2,2-trifluoro-N-[1-(3-methoxy-5-methylphenyl)ethyl]acetamide
CID 118337236
N-[(1S)-1-[4-[4-chloro-2-(2-fluoro-4-methoxyphenyl)sulfonylphenyl]sulfonylphenyl]ethyl]-1,1,1-trifluoromethanesulfonamide
CID 10077551
N-[(1S)-1-[4-(2,3-dihydro-1-benzofuran-5-ylsulfonyl)phenyl]ethyl]-2,2,2-trifluoroacetamide
CID 58862147
3-amino-N-[(1R)-1-(4-methoxyphenyl)ethyl]-2,2,3-trimethylbutanamide
CID 81363369
N-benzyl-1-[4-[2-(2-fluorophenyl)sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethanamine
CID 21035279

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide (CID 162579467) is 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide is C/C=C\C=C(\F)CS(=O)(=O)c1cc(OC)ccc1S(=O)(=O)c1ccc([C@H](C)NC(=O)C(F)(F)F)cc1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide?
The InChIKey is MAPUULPUWMJHGP-LTJGMLMRSA-N. The full InChI is InChI=1S/C23H23F4NO6S2/c1-4-5-6-17(24)14-35(30,31)21-13-18(34-3)9-12-20(21)36(32,33)19-10-7-16(8-11-19)15(2)28-22(29)23(25,26)27/h4-13,15H,14H2,1-3H3,(H,28,29)/b5-4-,17-6+/t15-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide?
2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide has a molecular weight of 549.56 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1S)-1-[4-[2-[(2E,4Z)-2-fluorohexa-2,4-dienyl]sulfonyl-4-methoxyphenyl]sulfonylphenyl]ethyl]acetamide is sourced from PubChem (CID 162579467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).