3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

C21H24F4N2O5S — CID 146301460

IUPAC3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCOC(CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F)OCC
InChIInChI=1S/C21H24F4N2O5S/c1-3-31-19(32-4-2)6-5-9-26-33(29,30)18-10-13(7-8-15(18)22)21(28)27-14-11-16(23)20(25)17(24)12-14/h7-8,10-12,19,26H,3-6,9H2,1-2H3,(H,27,28)
InChIKeyOJHSNGDNHWPBBR-UHFFFAOYSA-N
MW492.49 g/mol
LogP3.95
Rot. Bonds12

About 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide

3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (PubChem CID 146301460) has the molecular formula C21H24F4N2O5S and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.

Molecular Properties

Compound Name3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
PubChem CID146301460
Molecular FormulaC21H24F4N2O5S
Molecular Weight492.49 g/mol
Exact Mass492.13
IUPAC Name3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
SMILESCCOC(CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F)OCC
InChIInChI=1S/C21H24F4N2O5S/c1-3-31-19(32-4-2)6-5-9-26-33(29,30)18-10-13(7-8-15(18)22)21(28)27-14-11-16(23)20(25)17(24)12-14/h7-8,10-12,19,26H,3-6,9H2,1-2H3,(H,27,28)
InChIKeyOJHSNGDNHWPBBR-UHFFFAOYSA-N
XLogP3.95
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4-amino-3-(2-hydroxyethylsulfamoyl)-N-(3,4,5-trifluorophenyl)benzamide
CID 146301245
3-[3-(ethylamino)propylsulfamoyl]-4-fluorobenzoic acid
CID 61403638
3,4-difluoro-5-(4-methylpentylsulfamoyl)benzoic acid
CID 104654442
[(1S,2S)-2-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]cyclopentyl]carbamic acid
CID 146301482
3-tert-butylsulfanyl-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide
CID 121364031
N-(3,5-dichlorophenyl)-4-methoxy-3-(propylsulfamoyl)benzamide
CID 18892393
4-fluoro-3-(2-methoxyethylsulfamoyl)benzoate
CID 9160422
N-[4-fluoro-3-(trifluoromethyl)phenyl]-4-methoxy-3-(propylsulfamoyl)benzamide
CID 28557870
4-chloro-3-(1-hydroxy-2-methylpropan-2-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 130397394
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
tert-butyl 4-[[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 146301249
[1-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylpyrrolidin-3-yl]carbamic acid
CID 146301441

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The IUPAC name of 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide (CID 146301460) is 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide.
What is the SMILES notation for 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The canonical SMILES for 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is CCOC(CCCNS(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F)OCC.
What is the InChIKey of 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
The InChIKey is OJHSNGDNHWPBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4N2O5S/c1-3-31-19(32-4-2)6-5-9-26-33(29,30)18-10-13(7-8-15(18)22)21(28)27-14-11-16(23)20(25)17(24)12-14/h7-8,10-12,19,26H,3-6,9H2,1-2H3,(H,27,28).
What are the key properties of 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide?
3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide has a molecular weight of 492.49 g/mol, XLogP of 3.95, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-diethoxybutylsulfamoyl)-4-fluoro-N-(3,4,5-trifluorophenyl)benzamide is sourced from PubChem (CID 146301460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).