3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide

C22H27F3N4O6S — CID 90294292

IUPAC3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H27F3N4O6S/c1-19(2,28-36(34,35)14-3-4-16(29(32)33)15(6-14)22(23,24)25)18(31)27-21-9-12-5-13(10-21)8-20(7-12,11-21)17(26)30/h3-4,6,12-13,28H,5,7-11H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyYPRFYVXYQGZZTH-UHFFFAOYSA-N
MW532.54 g/mol
LogP2.61
Rot. Bonds7

About 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide

3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 90294292) has the molecular formula C22H27F3N4O6S and a molecular weight of 532.54 g/mol. Its IUPAC name is 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
PubChem CID90294292
Molecular FormulaC22H27F3N4O6S
Molecular Weight532.54 g/mol
Exact Mass532.16
IUPAC Name3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H27F3N4O6S/c1-19(2,28-36(34,35)14-3-4-16(29(32)33)15(6-14)22(23,24)25)18(31)27-21-9-12-5-13(10-21)8-20(7-12,11-21)17(26)30/h3-4,6,12-13,28H,5,7-11H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyYPRFYVXYQGZZTH-UHFFFAOYSA-N
XLogP2.61
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.54
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
CID 141430375
3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
CID 90294281
3-[[2-[(2,3-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294303
3-[[2-[(3-chloro-2-methylphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294215
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187902
4-[[2-[(3-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
3-[3-methyl-2-oxo-3-[[2-(trifluoromethoxy)phenyl]sulfonylamino]butyl]adamantane-1-carboxamide
CID 158407036
3-[4-nitro-3-(trifluoromethyl)anilino]propanamide
CID 43553692
[2-(4-methyl-2-nitroanilino)-2-oxoethyl] 3-acetamidoadamantane-1-carboxylate
CID 55328166
3-[[1-[(2-aminophenyl)sulfonyl-methylamino]cyclobutanecarbonyl]amino]adamantane-1-carboxamide
CID 90294223
4-[[2-methyl-2-[(4-propylphenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
CID 71248863
2-methoxy-2-methyl-N-[4-nitro-3-(trifluoromethyl)phenyl]propanamide
CID 3959919

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (CID 90294292) is 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2.
What is the InChIKey of 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is YPRFYVXYQGZZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O6S/c1-19(2,28-36(34,35)14-3-4-16(29(32)33)15(6-14)22(23,24)25)18(31)27-21-9-12-5-13(10-21)8-20(7-12,11-21)17(26)30/h3-4,6,12-13,28H,5,7-11H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 532.54 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).