4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide

C22H28F3N3O4S — CID 54754623

IUPAC4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C22H28F3N3O4S/c1-21(2,28-33(31,32)19-15(24)5-14(23)6-16(19)25)10-17(29)27-18-12-3-11-4-13(18)9-22(7-11,8-12)20(26)30/h5-6,11-13,18,28H,3-4,7-10H2,1-2H3,(H2,26,30)(H,27,29)
InChIKeyPLNOECTVIUPNEM-UHFFFAOYSA-N
MW487.54 g/mol
LogP2.35
Rot. Bonds7

About 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide

4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide (PubChem CID 54754623) has the molecular formula C22H28F3N3O4S and a molecular weight of 487.54 g/mol. Its IUPAC name is 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
PubChem CID54754623
Molecular FormulaC22H28F3N3O4S
Molecular Weight487.54 g/mol
Exact Mass487.18
IUPAC Name4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cc(F)cc1F
InChIInChI=1S/C22H28F3N3O4S/c1-21(2,28-33(31,32)19-15(24)5-14(23)6-16(19)25)10-17(29)27-18-12-3-11-4-13(18)9-22(7-11,8-12)20(26)30/h5-6,11-13,18,28H,3-4,7-10H2,1-2H3,(H2,26,30)(H,27,29)
InChIKeyPLNOECTVIUPNEM-UHFFFAOYSA-N
XLogP2.35
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide with MolForge

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Related Compounds

4-[[3-[(2,4-Difluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54754620
4-[[3-[(3-Chlorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756172
4-[[3-[(4-Fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756287
4-[[3-[(3-Chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756407
4-[[2-[(2,6-Difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511175
N-[1-(5-carbaMoylAdaMantan-2-ylaMino)-1-oxo-2-Methyl-2-propanyl]-2-fluorobenzenesulfonaMid
CID 71511561
4-[[3-[(2,3-Difluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 76325306
4-[[2-[(2-Chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187904
4-[[3-[(2,6-Difluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54754622
4-[[3-[(2-Fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756059
4-[[3-[(3-Fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756173
4-[[2-[(3,5-Difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71249017

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide (CID 54754623) is 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide is CC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1c(F)cc(F)cc1F.
What is the InChIKey of 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
The InChIKey is PLNOECTVIUPNEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N3O4S/c1-21(2,28-33(31,32)19-15(24)5-14(23)6-16(19)25)10-17(29)27-18-12-3-11-4-13(18)9-22(7-11,8-12)20(26)30/h5-6,11-13,18,28H,3-4,7-10H2,1-2H3,(H2,26,30)(H,27,29).
What are the key properties of 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide?
4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide has a molecular weight of 487.54 g/mol, XLogP of 2.35, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 54754623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).