N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide

C25H33N3O4S — CID 3278444

IUPACN-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O4S/c29-23(18-26-24(30)25-15-20-12-21(16-25)14-22(13-20)17-25)27-7-9-28(10-8-27)33(31,32)11-6-19-4-2-1-3-5-19/h1-6,11,20-22H,7-10,12-18H2,(H,26,30)
InChIKeyLTYDUGMEVNJKON-UHFFFAOYSA-N
MW471.62 g/mol
LogP2.46
Rot. Bonds6

About N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide

N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide (PubChem CID 3278444) has the molecular formula C25H33N3O4S and a molecular weight of 471.62 g/mol. Its IUPAC name is N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
PubChem CID3278444
Molecular FormulaC25H33N3O4S
Molecular Weight471.62 g/mol
Exact Mass471.22
IUPAC NameN-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
SMILESO=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1
InChIInChI=1S/C25H33N3O4S/c29-23(18-26-24(30)25-15-20-12-21(16-25)14-22(13-20)17-25)27-7-9-28(10-8-27)33(31,32)11-6-19-4-2-1-3-5-19/h1-6,11,20-22H,7-10,12-18H2,(H,26,30)
InChIKeyLTYDUGMEVNJKON-UHFFFAOYSA-N
XLogP2.46
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.62
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 4272952
N-[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 38910053
N-[2-oxo-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide
CID 31328827
N-[2-[4-(2-nitrophenyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 4876133
2-ethoxy-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 9496780
N-[2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-oxoethyl]adamantane-1-carboxamide
CID 32772042
2-(2-methylphenyl)sulfanyl-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 75460097
2-(2,3-dihydro-1H-inden-1-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]ethanone
CID 86955286
N-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7041871
ethyl 4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carboxylate
CID 737563
N-benzyl-4-[(E)-2-phenylethenyl]sulfonylpiperazine-1-carbothioamide
CID 7944146
2-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8748884

Frequently Asked Questions

What is the IUPAC name of N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide (CID 3278444) is N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide is O=C(CNC(=O)C12CC3CC(CC(C3)C1)C2)N1CCN(S(=O)(=O)C=Cc2ccccc2)CC1.
What is the InChIKey of N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
The InChIKey is LTYDUGMEVNJKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4S/c29-23(18-26-24(30)25-15-20-12-21(16-25)14-22(13-20)17-25)27-7-9-28(10-8-27)33(31,32)11-6-19-4-2-1-3-5-19/h1-6,11,20-22H,7-10,12-18H2,(H,26,30).
What are the key properties of N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide?
N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide has a molecular weight of 471.62 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-oxo-2-[4-(2-phenylethenylsulfonyl)piperazin-1-yl]ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 3278444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).