N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide

C23H30N4O6S — CID 25163369

IUPACN-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2
InChIInChI=1S/C23H30N4O6S/c1-16(28)24-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)25-5-7-26(8-6-25)34(32,33)20-4-2-3-19(10-20)27(30)31/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,24,28)
InChIKeyKUKSUPNXWXXGPJ-UHFFFAOYSA-N
MW490.58 g/mol
LogP1.90
Rot. Bonds5

About N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide

N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide (PubChem CID 25163369) has the molecular formula C23H30N4O6S and a molecular weight of 490.58 g/mol. Its IUPAC name is N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide.

Molecular Properties

Compound NameN-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
PubChem CID25163369
Molecular FormulaC23H30N4O6S
Molecular Weight490.58 g/mol
Exact Mass490.19
IUPAC NameN-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide
SMILESCC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2
InChIInChI=1S/C23H30N4O6S/c1-16(28)24-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)25-5-7-26(8-6-25)34(32,33)20-4-2-3-19(10-20)27(30)31/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,24,28)
InChIKeyKUKSUPNXWXXGPJ-UHFFFAOYSA-N
XLogP1.90
TPSA129.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
The IUPAC name of N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide (CID 25163369) is N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide.
What is the SMILES notation for N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
The canonical SMILES for N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide is CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2.
What is the InChIKey of N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
The InChIKey is KUKSUPNXWXXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O6S/c1-16(28)24-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)25-5-7-26(8-6-25)34(32,33)20-4-2-3-19(10-20)27(30)31/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,24,28).
What are the key properties of N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide?
N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide has a molecular weight of 490.58 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(3-nitrophenyl)sulfonylpiperazine-1-carbonyl]-1-adamantyl]acetamide is sourced from PubChem (CID 25163369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).