N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide

C24H34N4O5S — CID 3882700

IUPACN-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N4O5S/c1-16(24-13-17-9-18(14-24)11-19(10-17)15-24)25-23(29)20-3-4-21(22(12-20)28(30)31)26-5-7-27(8-6-26)34(2,32)33/h3-4,12,16-19H,5-11,13-15H2,1-2H3,(H,25,29)
InChIKeyAIPDXZKZWMAELK-UHFFFAOYSA-N
MW490.63 g/mol
LogP3.01
Rot. Bonds6

About N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide

N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide (PubChem CID 3882700) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide
PubChem CID3882700
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC NameN-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide
SMILESCC(NC(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H34N4O5S/c1-16(24-13-17-9-18(14-24)11-19(10-17)15-24)25-23(29)20-3-4-21(22(12-20)28(30)31)26-5-7-27(8-6-26)34(2,32)33/h3-4,12,16-19H,5-11,13-15H2,1-2H3,(H,25,29)
InChIKeyAIPDXZKZWMAELK-UHFFFAOYSA-N
XLogP3.01
TPSA112.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-1-(1-adamantyl)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 7319840
N-[1-(1-adamantyl)ethylcarbamothioyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977536
N-[(1R)-1-(1-adamantyl)ethyl]-4-nitrobenzamide
CID 7331710
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118272
N-(2-adamantyl)-4-[4-(2-methylpropanoyl)piperazin-1-yl]-3-nitrobenzamide
CID 4015156
4-(4-acetylpiperazin-1-yl)-N-(2-adamantyl)-3-nitrobenzamide
CID 3290335
N-(1-adamantylmethyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7921292
N-[1-(1-adamantyl)ethyl]-4-chloro-3-piperidin-1-ylsulfonylbenzamide
CID 4545371
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide (CID 3882700) is N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide is CC(NC(=O)c1ccc(N2CCN(S(C)(=O)=O)CC2)c([N+](=O)[O-])c1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide?
The InChIKey is AIPDXZKZWMAELK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-16(24-13-17-9-18(14-24)11-19(10-17)15-24)25-23(29)20-3-4-21(22(12-20)28(30)31)26-5-7-27(8-6-26)34(2,32)33/h3-4,12,16-19H,5-11,13-15H2,1-2H3,(H,25,29).
What are the key properties of N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide?
N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide has a molecular weight of 490.63 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-4-(4-methylsulfonylpiperazin-1-yl)-3-nitrobenzamide is sourced from PubChem (CID 3882700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).