4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide

C21H27Cl3N4O4S — CID 70674565

IUPAC4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide
SMILESCN(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl3N4O4S/c1-27(33(31,32)28(2)19-15(23)5-14(22)6-16(19)24)10-17(29)26-18-12-3-11-4-13(18)9-21(7-11,8-12)20(25)30/h5-6,11-13,18H,3-4,7-10H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeyZXKXHXSLZMVQOJ-UHFFFAOYSA-N
MW537.90 g/mol
LogP3.06
Rot. Bonds7

About 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide

4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70674565) has the molecular formula C21H27Cl3N4O4S and a molecular weight of 537.90 g/mol. Its IUPAC name is 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide
PubChem CID70674565
Molecular FormulaC21H27Cl3N4O4S
Molecular Weight537.90 g/mol
Exact Mass536.08
IUPAC Name4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide
SMILESCN(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C21H27Cl3N4O4S/c1-27(33(31,32)28(2)19-15(23)5-14(22)6-16(19)24)10-17(29)26-18-12-3-11-4-13(18)9-21(7-11,8-12)20(25)30/h5-6,11-13,18H,3-4,7-10H2,1-2H3,(H2,25,30)(H,26,29)
InChIKeyZXKXHXSLZMVQOJ-UHFFFAOYSA-N
XLogP3.06
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.90
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide (CID 70674565) is 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide is CN(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)N(C)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is ZXKXHXSLZMVQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27Cl3N4O4S/c1-27(33(31,32)28(2)19-15(23)5-14(22)6-16(19)24)10-17(29)26-18-12-3-11-4-13(18)9-21(7-11,8-12)20(25)30/h5-6,11-13,18H,3-4,7-10H2,1-2H3,(H2,25,30)(H,26,29).
What are the key properties of 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 537.90 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[methyl-[methyl-(2,4,6-trichlorophenyl)sulfamoyl]amino]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70674565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).