4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

C22H30FN3O4S — CID 127039136

IUPAC4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H30FN3O4S/c1-21(2,26(3)31(29,30)17-6-4-5-16(23)9-17)20(28)25-18-14-7-13-8-15(18)12-22(10-13,11-14)19(24)27/h4-6,9,13-15,18H,7-8,10-12H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyLPVHQUWBCFZXGW-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.02
Rot. Bonds6

About 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide

4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 127039136) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID127039136
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCN(C(C)(C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C22H30FN3O4S/c1-21(2,26(3)31(29,30)17-6-4-5-16(23)9-17)20(28)25-18-14-7-13-8-15(18)12-22(10-13,11-14)19(24)27/h4-6,9,13-15,18H,7-8,10-12H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyLPVHQUWBCFZXGW-UHFFFAOYSA-N
XLogP2.02
TPSA109.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[2-[(3-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
4-[[3-[(3-chlorophenyl)sulfonyl-methylamino]benzoyl]amino]adamantane-1-carboxamide
CID 118035168
2-[(2-aminophenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 90294167
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187902
4-[[1-[(2,6-dichlorophenyl)sulfonyl-methylamino]cyclopropanecarbonyl]amino]adamantane-1-carboxamide
CID 71543143
2-[(3-chloro-2-methylphenyl)sulfonyl-methylamino]-N-(5-hydroxy-2-adamantyl)-2-methylpropanamide
CID 71246442
4-[[2-[(3-bromophenyl)sulfonyl-cyclopropylamino]acetyl]amino]adamantane-1-carboxamide
CID 71542303
4-[[2-methyl-2-(N-methylanilino)propanoyl]amino]adamantane-1-carboxylic acid
CID 66628595
4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 118035384
4-[[2-[cyclopropyl-(4-fluorophenyl)sulfonylamino]acetyl]amino]adamantane-1-carboxamide
CID 71541828
4-[[2-methyl-2-[4-(trifluoromethyl)anilino]propanoyl]amino]adamantane-1-carboxamide
CID 66628799
4-[[3-[(3-chloro-2-methylphenyl)sulfonylamino]-2,2-dimethylpropanoyl]amino]adamantane-1-carboxamide
CID 118035002

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 127039136) is 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CN(C(C)(C)C(=O)NC1C2CC3CC1CC(C(N)=O)(C3)C2)S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is LPVHQUWBCFZXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-21(2,26(3)31(29,30)17-6-4-5-16(23)9-17)20(28)25-18-14-7-13-8-15(18)12-22(10-13,11-14)19(24)27/h4-6,9,13-15,18H,7-8,10-12H2,1-3H3,(H2,24,27)(H,25,28).
What are the key properties of 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 127039136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).