(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

C24H32F3N3O3S — CID 25479743

IUPAC(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H32F3N3O3S/c1-16(22(31)28-23-13-17-10-18(14-23)12-19(11-17)15-23)29-6-8-30(9-7-29)34(32,33)21-4-2-20(3-5-21)24(25,26)27/h2-5,16-19H,6-15H2,1H3,(H,28,31)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyZKGMKXHEXNVUNR-LXGFQCHUSA-N
MW499.60 g/mol
LogP3.49
Rot. Bonds5

About (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide

(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (PubChem CID 25479743) has the molecular formula C24H32F3N3O3S and a molecular weight of 499.60 g/mol. Its IUPAC name is (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound Name(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
PubChem CID25479743
Molecular FormulaC24H32F3N3O3S
Molecular Weight499.60 g/mol
Exact Mass499.21
IUPAC Name(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
SMILESC[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C24H32F3N3O3S/c1-16(22(31)28-23-13-17-10-18(14-23)12-19(11-17)15-23)29-6-8-30(9-7-29)34(32,33)21-4-2-20(3-5-21)24(25,26)27/h2-5,16-19H,6-15H2,1H3,(H,28,31)/t16-,17?,18?,19?,23?/m0/s1
InChIKeyZKGMKXHEXNVUNR-LXGFQCHUSA-N
XLogP3.49
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-(4-acetylphenyl)sulfonylpiperazin-1-yl]-N-(1-adamantyl)propanamide
CID 38629004
N-(1-adamantyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propanamide
CID 17499638
(2R)-N-cyclopropyl-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 8710306
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69083036
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 42913646
(2R)-N-(1-adamantylcarbamoyl)-2-[4-(5-methylthiophen-2-yl)sulfonylpiperazin-1-yl]propanamide
CID 26424151
N-(1-adamantyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2927302
N-(1-adamantyl)-4-morpholin-4-ylsulfonylbenzamide
CID 2882558
2-methylsulfonyl-1-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 55699558

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide (CID 25479743) is (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is C[C@@H](C(=O)NC12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
The InChIKey is ZKGMKXHEXNVUNR-LXGFQCHUSA-N. The full InChI is InChI=1S/C24H32F3N3O3S/c1-16(22(31)28-23-13-17-10-18(14-23)12-19(11-17)15-23)29-6-8-30(9-7-29)34(32,33)21-4-2-20(3-5-21)24(25,26)27/h2-5,16-19H,6-15H2,1H3,(H,28,31)/t16-,17?,18?,19?,23?/m0/s1.
What are the key properties of (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide?
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide has a molecular weight of 499.60 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 25479743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).