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

C22H27F3N4O6S — CID 90294153

IUPAC4-[[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)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H27F3N4O6S/c1-20(2,28-36(34,35)14-3-4-16(29(32)33)15(7-14)22(23,24)25)19(31)27-17-12-5-11-6-13(17)10-21(8-11,9-12)18(26)30/h3-4,7,11-13,17,28H,5-6,8-10H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyGJPWFTJUFWFLPT-UHFFFAOYSA-N
MW532.54 g/mol
LogP2.47
Rot. Bonds7

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

4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 90294153) has the molecular formula C22H27F3N4O6S and a molecular weight of 532.54 g/mol. Its IUPAC name is 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
PubChem CID90294153
Molecular FormulaC22H27F3N4O6S
Molecular Weight532.54 g/mol
Exact Mass532.16
IUPAC Name4-[[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)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C22H27F3N4O6S/c1-20(2,28-36(34,35)14-3-4-16(29(32)33)15(7-14)22(23,24)25)19(31)27-17-12-5-11-6-13(17)10-21(8-11,9-12)18(26)30/h3-4,7,11-13,17,28H,5-6,8-10H2,1-2H3,(H2,26,30)(H,27,31)
InChIKeyGJPWFTJUFWFLPT-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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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Frequently Asked Questions

What is the IUPAC name of 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (CID 90294153) is 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[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)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is GJPWFTJUFWFLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O6S/c1-20(2,28-36(34,35)14-3-4-16(29(32)33)15(7-14)22(23,24)25)19(31)27-17-12-5-11-6-13(17)10-21(8-11,9-12)18(26)30/h3-4,7,11-13,17,28H,5-6,8-10H2,1-2H3,(H2,26,30)(H,27,31).
What are the key properties of 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
4-[[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 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).