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

C22H30FN3O4S — CID 90294213

IUPAC3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCN(C(C)(C)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H30FN3O4S/c1-20(2,26(3)31(29,30)17-7-5-4-6-16(17)23)19(28)25-22-11-14-8-15(12-22)10-21(9-14,13-22)18(24)27/h4-7,14-15H,8-13H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyBHESVYLTORNFJU-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.17
Rot. Bonds6

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

3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (PubChem CID 90294213) has the molecular formula C22H30FN3O4S and a molecular weight of 451.56 g/mol. Its IUPAC name is 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
PubChem CID90294213
Molecular FormulaC22H30FN3O4S
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
SMILESCN(C(C)(C)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2)S(=O)(=O)c1ccccc1F
InChIInChI=1S/C22H30FN3O4S/c1-20(2,26(3)31(29,30)17-7-5-4-6-16(17)23)19(28)25-22-11-14-8-15(12-22)10-21(9-14,13-22)18(24)27/h4-7,14-15H,8-13H2,1-3H3,(H2,24,27)(H,25,28)
InChIKeyBHESVYLTORNFJU-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The IUPAC name of 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide (CID 90294213) is 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is CN(C(C)(C)C(=O)NC12CC3CC(C1)CC(C(N)=O)(C3)C2)S(=O)(=O)c1ccccc1F.
What is the InChIKey of 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
The InChIKey is BHESVYLTORNFJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O4S/c1-20(2,26(3)31(29,30)17-7-5-4-6-16(17)23)19(28)25-22-11-14-8-15(12-22)10-21(9-14,13-22)18(24)27/h4-7,14-15H,8-13H2,1-3H3,(H2,24,27)(H,25,28).
What are the key properties of 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide?
3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide has a molecular weight of 451.56 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(2-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 90294213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).