N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide

C21H29FN4O3S — CID 118035297

IUPACN-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide
SMILES[H]/N=C(\N)C12CC3CC(C1)C(NC(=O)C(C)(C)NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIInChI=1S/C21H29FN4O3S/c1-20(2,26-30(28,29)16-6-4-3-5-15(16)22)19(27)25-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)24/h3-6,12-14,17,26H,7-11H2,1-2H3,(H3,23,24)(H,25,27)
InChIKeyLUYUWTXFIMMDRO-UHFFFAOYSA-N
MW436.55 g/mol
LogP2.13
Rot. Bonds6

About N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide

N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide (PubChem CID 118035297) has the molecular formula C21H29FN4O3S and a molecular weight of 436.55 g/mol. Its IUPAC name is N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide.

Molecular Properties

Compound NameN-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide
PubChem CID118035297
Molecular FormulaC21H29FN4O3S
Molecular Weight436.55 g/mol
Exact Mass436.19
IUPAC NameN-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide
SMILES[H]/N=C(\N)C12CC3CC(C1)C(NC(=O)C(C)(C)NS(=O)(=O)c1ccccc1F)C(C3)C2
InChIInChI=1S/C21H29FN4O3S/c1-20(2,26-30(28,29)16-6-4-3-5-15(16)22)19(27)25-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)24/h3-6,12-14,17,26H,7-11H2,1-2H3,(H3,23,24)(H,25,27)
InChIKeyLUYUWTXFIMMDRO-UHFFFAOYSA-N
XLogP2.13
TPSA125.14 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[(2,5-dichlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 118035384
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N,N-diethyladamantane-1-carboxamide
CID 71247102
2-[[4-[[2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-1-adamantyl]methyl]-4-methylbenzenesulfonic acid
CID 118035460
4-[[2-[(4-hydroxyphenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 122187902
4-[[2-[(3-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]adamantane-1-carboxamide
CID 71511231
4-[[2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanoyl]amino]-N-(2-hydroxyethyl)adamantane-1-carboxamide
CID 71247006
4-[[2-methyl-2-[(4-propylphenyl)sulfonylamino]propanoyl]amino]adamantane-1-carboxamide
CID 71248863
N-(2-adamantyl)-2-[(2-chlorophenyl)sulfonylamino]-2-methylpropanamide
CID 71246706
N-(5-carbamoyl-2-adamantyl)-3-(2-fluorophenyl)sulfonyl-1,3-thiazolidine-2-carboxamide
CID 53320074
4-[[3-methyl-3-[(2-methylphenyl)sulfonylamino]butanoyl]amino]adamantane-1-carboxamide
CID 54756171
(2S)-N-(5-carbamoyl-2-adamantyl)-1-(2-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 53324718
4-[3-[(2,5-difluorophenyl)sulfonylamino]-3-methyl-2-oxobutyl]adamantane-1-carboxamide
CID 147894696

Frequently Asked Questions

What is the IUPAC name of N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide?
The IUPAC name of N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide (CID 118035297) is N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide.
What is the SMILES notation for N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide?
The canonical SMILES for N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide is [H]/N=C(\N)C12CC3CC(C1)C(NC(=O)C(C)(C)NS(=O)(=O)c1ccccc1F)C(C3)C2.
What is the InChIKey of N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide?
The InChIKey is LUYUWTXFIMMDRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN4O3S/c1-20(2,26-30(28,29)16-6-4-3-5-15(16)22)19(27)25-17-13-7-12-8-14(17)11-21(9-12,10-13)18(23)24/h3-6,12-14,17,26H,7-11H2,1-2H3,(H3,23,24)(H,25,27).
What are the key properties of N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide?
N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide has a molecular weight of 436.55 g/mol, XLogP of 2.13, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-carbamimidoyl-2-adamantyl)-2-[(2-fluorophenyl)sulfonylamino]-2-methylpropanamide is sourced from PubChem (CID 118035297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).