N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

C24H34N4O5S — CID 42913646

IUPACN-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H34N4O5S/c1-16-3-4-21(28(30)31)12-22(16)34(32,33)27-7-5-26(6-8-27)17(2)23(29)25-24-13-18-9-19(14-24)11-20(10-18)15-24/h3-4,12,17-20H,5-11,13-15H2,1-2H3,(H,25,29)
InChIKeyVGKOELGTJYALDP-UHFFFAOYSA-N
MW490.63 g/mol
LogP2.68
Rot. Bonds6

About N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide

N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (PubChem CID 42913646) has the molecular formula C24H34N4O5S and a molecular weight of 490.63 g/mol. Its IUPAC name is N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
PubChem CID42913646
Molecular FormulaC24H34N4O5S
Molecular Weight490.63 g/mol
Exact Mass490.22
IUPAC NameN-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1
InChIInChI=1S/C24H34N4O5S/c1-16-3-4-21(28(30)31)12-22(16)34(32,33)27-7-5-26(6-8-27)17(2)23(29)25-24-13-18-9-19(14-24)11-20(10-18)15-24/h3-4,12,17-20H,5-11,13-15H2,1-2H3,(H,25,29)
InChIKeyVGKOELGTJYALDP-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134402
N-[(4-fluorophenyl)methyl]-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide
CID 55430511
(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
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 25479743
N-(1-adamantylcarbamoyl)-2-[4-(3-nitrophenyl)piperazin-1-yl]propanamide
CID 55842605
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidin-4-amine
CID 119979756
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
1-(3,4-dimethylphenyl)sulfonyl-4-(2-methyl-5-nitrophenyl)sulfonylpiperazine
CID 46556421
1-(2-methyl-5-nitrophenyl)sulfonyl-N-[1-(4-methylphenyl)ethyl]piperidine-4-carboxamide
CID 55577483
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The IUPAC name of N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide (CID 42913646) is N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide.
What is the SMILES notation for N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The canonical SMILES for N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(C)C(=O)NC23CC4CC(CC(C4)C2)C3)CC1.
What is the InChIKey of N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
The InChIKey is VGKOELGTJYALDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O5S/c1-16-3-4-21(28(30)31)12-22(16)34(32,33)27-7-5-26(6-8-27)17(2)23(29)25-24-13-18-9-19(14-24)11-20(10-18)15-24/h3-4,12,17-20H,5-11,13-15H2,1-2H3,(H,25,29).
What are the key properties of N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide?
N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide has a molecular weight of 490.63 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propanamide is sourced from PubChem (CID 42913646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).