4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide

C22H29ClFN3O4S — CID 54756407

IUPAC4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C22H29ClFN3O4S/c1-21(2,27-32(30,31)16-5-3-4-15(23)18(16)24)11-17(28)26-19-13-6-12-7-14(19)10-22(8-12,9-13)20(25)29/h3-5,12-14,19,27H,6-11H2,1-2H3,(H2,25,29)(H,26,28)
InChIKeyVYIUDIHCXDTGAE-UHFFFAOYSA-N
MW486.01 g/mol
LogP2.72
Rot. Bonds7

About 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide

4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide (PubChem CID 54756407) has the molecular formula C22H29ClFN3O4S and a molecular weight of 486.01 g/mol. Its IUPAC name is 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
PubChem CID54756407
Molecular FormulaC22H29ClFN3O4S
Molecular Weight486.01 g/mol
Exact Mass485.16
IUPAC Name4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F
InChIInChI=1S/C22H29ClFN3O4S/c1-21(2,27-32(30,31)16-5-3-4-15(23)18(16)24)11-17(28)26-19-13-6-12-7-14(19)10-22(8-12,9-13)20(25)29/h3-5,12-14,19,27H,6-11H2,1-2H3,(H2,25,29)(H,26,28)
InChIKeyVYIUDIHCXDTGAE-UHFFFAOYSA-N
XLogP2.72
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.01
LogP ≤ 52.72
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-[(4-Fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756287
4-[[3-[(2,3-Dichlorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide
CID 54756403
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-[(3,5-Dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294149
4-[[2-[(2,5-Dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 118035384

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide (CID 54756407) is 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide is CC(C)(CC(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)NS(=O)(=O)c1cccc(Cl)c1F.
What is the InChIKey of 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
The InChIKey is VYIUDIHCXDTGAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClFN3O4S/c1-21(2,27-32(30,31)16-5-3-4-15(23)18(16)24)11-17(28)26-19-13-6-12-7-14(19)10-22(8-12,9-13)20(25)29/h3-5,12-14,19,27H,6-11H2,1-2H3,(H2,25,29)(H,26,28).
What are the key properties of 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide?
4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide has a molecular weight of 486.01 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-chloro-2-fluorophenyl)sulfonylamino]-3-methylbutanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 54756407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).