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

C21H26Cl3N3O4S — CID 90294281

IUPAC3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H26Cl3N3O4S/c1-19(2,27-32(30,31)16-14(23)4-13(22)5-15(16)24)18(29)26-21-8-11-3-12(9-21)7-20(6-11,10-21)17(25)28/h4-5,11-12,27H,3,6-10H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyGLJOABJOYDXXSJ-UHFFFAOYSA-N
MW522.88 g/mol
LogP3.64
Rot. Bonds6

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

3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (PubChem CID 90294281) has the molecular formula C21H26Cl3N3O4S and a molecular weight of 522.88 g/mol. Its IUPAC name is 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
PubChem CID90294281
Molecular FormulaC21H26Cl3N3O4S
Molecular Weight522.88 g/mol
Exact Mass521.07
IUPAC Name3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H26Cl3N3O4S/c1-19(2,27-32(30,31)16-14(23)4-13(22)5-15(16)24)18(29)26-21-8-11-3-12(9-21)7-20(6-11,10-21)17(25)28/h4-5,11-12,27H,3,6-10H2,1-2H3,(H2,25,28)(H,26,29)
InChIKeyGLJOABJOYDXXSJ-UHFFFAOYSA-N
XLogP3.64
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.88
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide (CID 90294281) is 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1c(Cl)cc(Cl)cc1Cl)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2.
What is the InChIKey of 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
The InChIKey is GLJOABJOYDXXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26Cl3N3O4S/c1-19(2,27-32(30,31)16-14(23)4-13(22)5-15(16)24)18(29)26-21-8-11-3-12(9-21)7-20(6-11,10-21)17(25)28/h4-5,11-12,27H,3,6-10H2,1-2H3,(H2,25,28)(H,26,29).
What are the key properties of 3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide?
3-[[2-methyl-2-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide has a molecular weight of 522.88 g/mol, XLogP of 3.64, 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-[(2,4,6-trichlorophenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).