4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C21H28ClN3O4S — CID 118035368

IUPAC4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H28ClN3O4S/c1-20(2,25-30(28,29)16-5-3-15(22)4-6-16)19(27)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)26/h3-6,12-14,17,25H,7-11H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyCEXNBYASMCFWLP-UHFFFAOYSA-N
MW453.99 g/mol
LogP2.19
Rot. Bonds6

About 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 118035368) has the molecular formula C21H28ClN3O4S and a molecular weight of 453.99 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID118035368
Molecular FormulaC21H28ClN3O4S
Molecular Weight453.99 g/mol
Exact Mass453.15
IUPAC Name4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H28ClN3O4S/c1-20(2,25-30(28,29)16-5-3-15(22)4-6-16)19(27)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)26/h3-6,12-14,17,25H,7-11H2,1-2H3,(H2,23,26)(H,24,27)
InChIKeyCEXNBYASMCFWLP-UHFFFAOYSA-N
XLogP2.19
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 118035368) is 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is CEXNBYASMCFWLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN3O4S/c1-20(2,25-30(28,29)16-5-3-15(22)4-6-16)19(27)24-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)26/h3-6,12-14,17,25H,7-11H2,1-2H3,(H2,23,26)(H,24,27).
What are the key properties of 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 453.99 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 118035368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).