2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid

C27H23F3N2O6S2 — CID 10282009

IUPAC2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc3oc4cc(NC(=O)c5ccccc5C(F)(F)F)ccc4c3c2)C1C(=O)O
InChIInChI=1S/C27H23F3N2O6S2/c1-26(2)23(25(34)35)32(11-12-39-26)40(36,37)16-8-10-21-19(14-16)17-9-7-15(13-22(17)38-21)31-24(33)18-5-3-4-6-20(18)27(28,29)30/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyIJJVWVQMAUYXQW-UHFFFAOYSA-N
MW592.62 g/mol
LogP5.83
Rot. Bonds5

About 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid

2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid (PubChem CID 10282009) has the molecular formula C27H23F3N2O6S2 and a molecular weight of 592.62 g/mol. Its IUPAC name is 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
PubChem CID10282009
Molecular FormulaC27H23F3N2O6S2
Molecular Weight592.62 g/mol
Exact Mass592.09
IUPAC Name2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
SMILESCC1(C)SCCN(S(=O)(=O)c2ccc3oc4cc(NC(=O)c5ccccc5C(F)(F)F)ccc4c3c2)C1C(=O)O
InChIInChI=1S/C27H23F3N2O6S2/c1-26(2)23(25(34)35)32(11-12-39-26)40(36,37)16-8-10-21-19(14-16)17-9-7-15(13-22(17)38-21)31-24(33)18-5-3-4-6-20(18)27(28,29)30/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyIJJVWVQMAUYXQW-UHFFFAOYSA-N
XLogP5.83
TPSA116.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2,2-dimethyl-4-[7-(propanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid
CID 10205830
4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-2,2-dimethylthiomorpholine-3-carboxylic acid
CID 18540340
(3S)-4-[7-[(3,4-dimethoxybenzoyl)amino]dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10145375
(3S)-4-[7-(diethylcarbamoylamino)dibenzofuran-2-yl]sulfonyl-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
CID 10280220
N-hydroxy-2,2-dimethyl-4-[7-(tetradecanoylamino)dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxamide
CID 10122277
2-chloro-5-methylsulfanyl-N-(8-pyrrolidin-1-ylsulfonyldibenzofuran-3-yl)benzamide
CID 4918844
2,2-dimethyl-4-(4-pyridin-4-yloxyphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 22592906
2,2-dimethyl-4-[4-(5-methylthiophen-2-yl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441115
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
2,2-dimethyl-4-(4-pyridin-3-ylphenyl)sulfonylthiomorpholine-3-carboxylic acid
CID 23441138
N-dibenzofuran-3-yl-2-morpholin-4-ylsulfonylbenzamide
CID 60553696
[4-[[2-(trifluoromethyl)benzoyl]amino]phenyl]carbamic acid
CID 18543447

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid (CID 10282009) is 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid is CC1(C)SCCN(S(=O)(=O)c2ccc3oc4cc(NC(=O)c5ccccc5C(F)(F)F)ccc4c3c2)C1C(=O)O.
What is the InChIKey of 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
The InChIKey is IJJVWVQMAUYXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O6S2/c1-26(2)23(25(34)35)32(11-12-39-26)40(36,37)16-8-10-21-19(14-16)17-9-7-15(13-22(17)38-21)31-24(33)18-5-3-4-6-20(18)27(28,29)30/h3-10,13-14,23H,11-12H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid?
2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid has a molecular weight of 592.62 g/mol, XLogP of 5.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[7-[[2-(trifluoromethyl)benzoyl]amino]dibenzofuran-2-yl]sulfonylthiomorpholine-3-carboxylic acid is sourced from PubChem (CID 10282009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).