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

C25H31F3N4O5S — CID 71249011

IUPAC4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(NC1C2CC3CC1CC(C(N)=O)(C3)C2)=C1CC1
InChIInChI=1S/C25H31F3N4O5S/c1-23(2,31-38(36,37)17-5-6-19(32(34)35)18(9-17)25(26,27)28)21(14-3-4-14)30-20-15-7-13-8-16(20)12-24(10-13,11-15)22(29)33/h5-6,9,13,15-16,20,30-31H,3-4,7-8,10-12H2,1-2H3,(H2,29,33)
InChIKeyWJSHMZCXRXIHKE-UHFFFAOYSA-N
MW556.61 g/mol
LogP3.99
Rot. Bonds8

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

4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide (PubChem CID 71249011) has the molecular formula C25H31F3N4O5S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide
PubChem CID71249011
Molecular FormulaC25H31F3N4O5S
Molecular Weight556.61 g/mol
Exact Mass556.20
IUPAC Name4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(NC1C2CC3CC1CC(C(N)=O)(C3)C2)=C1CC1
InChIInChI=1S/C25H31F3N4O5S/c1-23(2,31-38(36,37)17-5-6-19(32(34)35)18(9-17)25(26,27)28)21(14-3-4-14)30-20-15-7-13-8-16(20)12-24(10-13,11-15)22(29)33/h5-6,9,13,15-16,20,30-31H,3-4,7-8,10-12H2,1-2H3,(H2,29,33)
InChIKeyWJSHMZCXRXIHKE-UHFFFAOYSA-N
XLogP3.99
TPSA144.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.61
LogP ≤ 53.99
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-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide (CID 71249011) is 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1)C(NC1C2CC3CC1CC(C(N)=O)(C3)C2)=C1CC1.
What is the InChIKey of 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide?
The InChIKey is WJSHMZCXRXIHKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N4O5S/c1-23(2,31-38(36,37)17-5-6-19(32(34)35)18(9-17)25(26,27)28)21(14-3-4-14)30-20-15-7-13-8-16(20)12-24(10-13,11-15)22(29)33/h5-6,9,13,15-16,20,30-31H,3-4,7-8,10-12H2,1-2H3,(H2,29,33).
What are the key properties of 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide?
4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 3.99, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-cyclopropylidene-2-methyl-2-[[4-nitro-3-(trifluoromethyl)phenyl]sulfonylamino]propyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 71249011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).