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

C21H27ClFN3O4S — CID 122187904

IUPAC4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27ClFN3O4S/c1-20(2,26-31(29,30)16-4-3-14(23)7-15(16)22)19(28)25-17-12-5-11-6-13(17)10-21(8-11,9-12)18(24)27/h3-4,7,11-13,17,26H,5-6,8-10H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyKTTMQCISTPFFCJ-UHFFFAOYSA-N
MW471.98 g/mol
LogP2.33
Rot. Bonds6

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

4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 122187904) has the molecular formula C21H27ClFN3O4S and a molecular weight of 471.98 g/mol. Its IUPAC name is 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID122187904
Molecular FormulaC21H27ClFN3O4S
Molecular Weight471.98 g/mol
Exact Mass471.14
IUPAC Name4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2
InChIInChI=1S/C21H27ClFN3O4S/c1-20(2,26-31(29,30)16-4-3-14(23)7-15(16)22)19(28)25-17-12-5-11-6-13(17)10-21(8-11,9-12)18(24)27/h3-4,7,11-13,17,26H,5-6,8-10H2,1-2H3,(H2,24,27)(H,25,28)
InChIKeyKTTMQCISTPFFCJ-UHFFFAOYSA-N
XLogP2.33
TPSA118.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.98
LogP ≤ 52.33
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-[[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-[(3,5-Dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 90294149

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 122187904) is 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CC(C)(NS(=O)(=O)c1ccc(F)cc1Cl)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2.
What is the InChIKey of 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is KTTMQCISTPFFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClFN3O4S/c1-20(2,26-31(29,30)16-4-3-14(23)7-15(16)22)19(28)25-17-12-5-11-6-13(17)10-21(8-11,9-12)18(24)27/h3-4,7,11-13,17,26H,5-6,8-10H2,1-2H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 471.98 g/mol, XLogP of 2.33, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-chloro-4-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 122187904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).