[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate

C26H20F8N2O5S — CID 87361800

IUPAC[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C26H20F8N2O5S/c1-13-10-16(24(25(29,30)31,26(32,33)34)41-42(3,39)40)11-14(2)21(13)36-22(37)15-6-4-7-17(12-15)35-23(38)20-18(27)8-5-9-19(20)28/h4-12H,1-3H3,(H,35,38)(H,36,37)
InChIKeyRAXJDKMWAURLAZ-UHFFFAOYSA-N
MW624.51 g/mol
LogP6.38
Rot. Bonds7

About [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate

[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate (PubChem CID 87361800) has the molecular formula C26H20F8N2O5S and a molecular weight of 624.51 g/mol. Its IUPAC name is [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
PubChem CID87361800
Molecular FormulaC26H20F8N2O5S
Molecular Weight624.51 g/mol
Exact Mass624.10
IUPAC Name[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate
SMILESCc1cc(C(OS(C)(=O)=O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2c(F)cccc2F)c1
InChIInChI=1S/C26H20F8N2O5S/c1-13-10-16(24(25(29,30)31,26(32,33)34)41-42(3,39)40)11-14(2)21(13)36-22(37)15-6-4-7-17(12-15)35-23(38)20-18(27)8-5-9-19(20)28/h4-12H,1-3H3,(H,35,38)(H,36,37)
InChIKeyRAXJDKMWAURLAZ-UHFFFAOYSA-N
XLogP6.38
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.51
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1,1,1,3,3,3-hexafluoro-2-[4-[[3-[(4-fluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]propan-2-yl] methanesulfonate
CID 87361726
3-[(3-fluorobenzoyl)amino]-N-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]benzamide
CID 42641226
2,6-difluoro-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]benzamide
CID 26289494
[1-[4-[[3-[(2-chloropyridine-3-carbonyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-2,2,2-trifluoro-1-phenylethyl] methanesulfonate
CID 87295034
3-benzamido-N-[4-(1,1,1,3,3,3-hexafluoro-2-methoxypropan-2-yl)-2,6-diiodophenyl]benzamide
CID 86656563
2-fluoro-N-[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]pyridine-3-carboxamide
CID 58399658
3-[(2,6-difluoro-3-methylbenzoyl)amino]benzoic acid
CID 82798153
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]phenyl]propanoic acid
CID 87301094
N-[3-[[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]carbamoyl]phenyl]-2-methylbenzamide
CID 59202070
2,2,2-trichloroethyl N-[3-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamate
CID 23123829
2-[3-[[3-[[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)-2,6-dimethylphenyl]carbamoyl]phenyl]carbamoyl]-2-methylphenyl]propanoic acid
CID 123916812
3-[(4-cyanobenzoyl)amino]-N-[2,6-dimethyl-4-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]benzamide
CID 68711475

Frequently Asked Questions

What is the IUPAC name of [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate?
The IUPAC name of [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate (CID 87361800) is [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate.
What is the SMILES notation for [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate?
The canonical SMILES for [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate is Cc1cc(C(OS(C)(=O)=O)(C(F)(F)F)C(F)(F)F)cc(C)c1NC(=O)c1cccc(NC(=O)c2c(F)cccc2F)c1.
What is the InChIKey of [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate?
The InChIKey is RAXJDKMWAURLAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F8N2O5S/c1-13-10-16(24(25(29,30)31,26(32,33)34)41-42(3,39)40)11-14(2)21(13)36-22(37)15-6-4-7-17(12-15)35-23(38)20-18(27)8-5-9-19(20)28/h4-12H,1-3H3,(H,35,38)(H,36,37).
What are the key properties of [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate?
[2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate has a molecular weight of 624.51 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[3-[(2,6-difluorobenzoyl)amino]benzoyl]amino]-3,5-dimethylphenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl] methanesulfonate is sourced from PubChem (CID 87361800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).