4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide

C22H30FN3O4S — CID 54756287

IUPAC4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H30FN3O4S/c1-21(2,26-31(29,30)17-5-3-16(23)4-6-17)12-18(27)25-19-14-7-13-8-15(19)11-22(9-13,10-14)20(24)28/h3-6,13-15,19,26H,7-12H2,1-2H3,(H2,24,28)(H,25,27)
InChIKeyNITFULNJHLDIPX-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.07
Rot. Bonds7

About 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide

4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide (PubChem CID 54756287) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
PubChem CID54756287
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H30FN3O4S/c1-21(2,26-31(29,30)17-5-3-16(23)4-6-17)12-18(27)25-19-14-7-13-8-15(19)11-22(9-13,10-14)20(24)28/h3-6,13-15,19,26H,7-12H2,1-2H3,(H2,24,28)(H,25,27)
InChIKeyNITFULNJHLDIPX-UHFFFAOYSA-N
XLogP2.07
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[3-[(2,4-Difluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54754620
4-[[3-Methyl-3-[(2,4,6-trifluorophenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
CID 54754623
4-[[3-[(3-Chloro-2-methylphenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756055
4-[[3-[(3-Chlorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756172
4-[[3-[(2,3-Dichlorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756403
4-[[3-[(3-Chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756407
4-[[2-[(2,6-Difluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511175
4-[[2-[(3-Chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
N-[1-(5-carbaMoylAdaMantan-2-ylaMino)-1-oxo-2-Methyl-2-propanyl]-2-fluorobenzenesulfonaMid
CID 71511561
4-[[3-[(2,3-Difluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 76325306
4-[[2-[(2-Chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187904
4-[[3-[(2,6-Difluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54754622

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide (CID 54756287) is 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide is CC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
The InChIKey is NITFULNJHLDIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-21(2,26-31(29,30)17-5-3-16(23)4-6-17)12-18(27)25-19-14-7-13-8-15(19)11-22(9-13,10-14)20(24)28/h3-6,13-15,19,26H,7-12H2,1-2H3,(H2,24,28)(H,25,27).
What are the key properties of 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 2.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 54756287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).