N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

C21H29FN2O3S — CID 78798978

IUPACN-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)NC1C2CC3CC(C2)CC1C3)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O3S/c1-24(28(26,27)19-6-4-18(22)5-7-19)8-2-3-20(25)23-21-16-10-14-9-15(12-16)13-17(21)11-14/h4-7,14-17,21H,2-3,8-13H2,1H3,(H,23,25)
InChIKeyUNMCMOPKSKQGDB-UHFFFAOYSA-N
MW408.54 g/mol
LogP3.17
Rot. Bonds7

About N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide

N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (PubChem CID 78798978) has the molecular formula C21H29FN2O3S and a molecular weight of 408.54 g/mol. Its IUPAC name is N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.

Molecular Properties

Compound NameN-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
PubChem CID78798978
Molecular FormulaC21H29FN2O3S
Molecular Weight408.54 g/mol
Exact Mass408.19
IUPAC NameN-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
SMILESCN(CCCC(=O)NC1C2CC3CC(C2)CC1C3)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H29FN2O3S/c1-24(28(26,27)19-6-4-18(22)5-7-19)8-2-3-20(25)23-21-16-10-14-9-15(12-16)13-17(21)11-14/h4-7,14-17,21H,2-3,8-13H2,1H3,(H,23,25)
InChIKeyUNMCMOPKSKQGDB-UHFFFAOYSA-N
XLogP3.17
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.54
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-azabicyclo[3.2.1]octan-3-yl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 119455910
N-(1-adamantylmethyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30847044
N-(4-ethylcyclohexyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 112816434
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(trifluoromethyl)cyclohexyl]butanamide
CID 55517214
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-(3-methylpiperidin-4-yl)butanamide;hydrochloride
CID 120554264
N-(2-adamantyl)-2-[(4-cyanophenyl)sulfonyl-methylamino]acetamide
CID 24664354
2-cyclopropyl-2-[4-[(4-fluorophenyl)sulfonyl-methylamino]butanoylamino]acetic acid
CID 119213131
4-[(4-fluorophenyl)sulfonyl-methylamino]-N-[3-(methylamino)propyl]butanamide
CID 119430306
N-[1-(4-fluorophenyl)ethyl]-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 46806846
N-(2-chloro-4-fluorophenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30854882
N-(3-aminopropyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide;hydrochloride
CID 119405561
N-(5-fluoro-2-methylphenyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide
CID 30855362

Frequently Asked Questions

What is the IUPAC name of N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The IUPAC name of N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide (CID 78798978) is N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide.
What is the SMILES notation for N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The canonical SMILES for N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is CN(CCCC(=O)NC1C2CC3CC(C2)CC1C3)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
The InChIKey is UNMCMOPKSKQGDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN2O3S/c1-24(28(26,27)19-6-4-18(22)5-7-19)8-2-3-20(25)23-21-16-10-14-9-15(12-16)13-17(21)11-14/h4-7,14-17,21H,2-3,8-13H2,1H3,(H,23,25).
What are the key properties of N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide?
N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide has a molecular weight of 408.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-adamantyl)-4-[(4-fluorophenyl)sulfonyl-methylamino]butanamide is sourced from PubChem (CID 78798978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).