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

C21H26F3N3O4S — CID 90294282

IUPAC3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)c(F)c1F)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H26F3N3O4S/c1-19(2,27-32(30,31)14-4-3-13(22)15(23)16(14)24)18(29)26-21-8-11-5-12(9-21)7-20(6-11,10-21)17(25)28/h3-4,11-12,27H,5-10H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyKPKQZDQRCAGMTR-UHFFFAOYSA-N
MW473.52 g/mol
LogP2.10
Rot. Bonds6

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

3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 90294282) has the molecular formula C21H26F3N3O4S and a molecular weight of 473.52 g/mol. Its IUPAC name is 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
PubChem CID90294282
Molecular FormulaC21H26F3N3O4S
Molecular Weight473.52 g/mol
Exact Mass473.16
IUPAC Name3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)c(F)c1F)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H26F3N3O4S/c1-19(2,27-32(30,31)14-4-3-13(22)15(23)16(14)24)18(29)26-21-8-11-5-12(9-21)7-20(6-11,10-21)17(25)28/h3-4,11-12,27H,5-10H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyKPKQZDQRCAGMTR-UHFFFAOYSA-N
XLogP2.10
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.52
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (CID 90294282) is 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc(F)c(F)c1F)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2.
What is the InChIKey of 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is KPKQZDQRCAGMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N3O4S/c1-19(2,27-32(30,31)14-4-3-13(22)15(23)16(14)24)18(29)26-21-8-11-5-12(9-21)7-20(6-11,10-21)17(25)28/h3-4,11-12,27H,5-10H2,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 473.52 g/mol, XLogP of 2.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methyl-2-[(2,3,4-trifluorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).