2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

C25H23F3N2O5S — CID 56593322

IUPAC2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O5S/c1-2-3-15-35-22-14-7-5-12-20(22)24(32)30-21-13-6-4-11-19(21)23(31)29-17-9-8-10-18(16-17)36(33,34)25(26,27)28/h4-14,16H,2-3,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyZSBZZBQUCHBLKN-UHFFFAOYSA-N
MW520.53 g/mol
LogP5.66
Rot. Bonds9

About 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide (PubChem CID 56593322) has the molecular formula C25H23F3N2O5S and a molecular weight of 520.53 g/mol. Its IUPAC name is 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
PubChem CID56593322
Molecular FormulaC25H23F3N2O5S
Molecular Weight520.53 g/mol
Exact Mass520.13
IUPAC Name2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide
SMILESCCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C25H23F3N2O5S/c1-2-3-15-35-22-14-7-5-12-20(22)24(32)30-21-13-6-4-11-19(21)23(31)29-17-9-8-10-18(16-17)36(33,34)25(26,27)28/h4-14,16H,2-3,15H2,1H3,(H,29,31)(H,30,32)
InChIKeyZSBZZBQUCHBLKN-UHFFFAOYSA-N
XLogP5.66
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.53
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ML290
CID 56593349
2-propan-2-yloxy-N-[3-[[2-(trifluoromethoxy)benzoyl]amino]phenyl]benzamide
CID 53301913
2-[(2-Ethoxybenzoyl)amino]benzamide
CID 673608
2-(2,2,2-Trifluoroethoxy)-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593305
2-Methoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593314
2-Methoxy-N-(2-((3-((trifluoromethyl)thio)phenyl)carbamoyl)phenyl)benzamide
CID 56593315
2-Propoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593316
2-[[2-(2-methoxyethoxy)benzoyl]amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593320
2-Methoxy-N-(2-((3-(trifluoromethyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593329
2-Ehoxy-N-(2-((3-((trifluoromethyl)sulfonyl)phenyl)carbamoyl)phenyl)benzamide
CID 56593330
2-[(2-propan-2-yloxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593331
2-[(2-ethoxybenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 56593335

Frequently Asked Questions

What is the IUPAC name of 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
The IUPAC name of 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide (CID 56593322) is 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
The canonical SMILES for 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide is CCCCOc1ccccc1C(=O)Nc1ccccc1C(=O)Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
The InChIKey is ZSBZZBQUCHBLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O5S/c1-2-3-15-35-22-14-7-5-12-20(22)24(32)30-21-13-6-4-11-19(21)23(31)29-17-9-8-10-18(16-17)36(33,34)25(26,27)28/h4-14,16H,2-3,15H2,1H3,(H,29,31)(H,30,32).
What are the key properties of 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide?
2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide has a molecular weight of 520.53 g/mol, XLogP of 5.66, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-butoxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 56593322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).