N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide

C39H43N3O5S — CID 169272547

IUPACN-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide
SMILESCCOc1cccc(C#Cc2ccccc2C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)c1
InChIInChI=1S/C39H43N3O5S/c1-2-47-35-8-5-6-28(23-35)10-11-32-7-3-4-9-36(32)38(44)42-18-16-41(17-19-42)34-14-12-33(13-15-34)37(43)40-48(45,46)27-39-24-29-20-30(25-39)22-31(21-29)26-39/h3-9,12-15,23,29-31H,2,16-22,24-27H2,1H3,(H,40,43)
InChIKeyYUPLSUYHBCSECG-UHFFFAOYSA-N
MW665.86 g/mol
LogP5.72
Rot. Bonds8

About N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide

N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide (PubChem CID 169272547) has the molecular formula C39H43N3O5S and a molecular weight of 665.86 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide
PubChem CID169272547
Molecular FormulaC39H43N3O5S
Molecular Weight665.86 g/mol
Exact Mass665.29
IUPAC NameN-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide
SMILESCCOc1cccc(C#Cc2ccccc2C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)c1
InChIInChI=1S/C39H43N3O5S/c1-2-47-35-8-5-6-28(23-35)10-11-32-7-3-4-9-36(32)38(44)42-18-16-41(17-19-42)34-14-12-33(13-15-34)37(43)40-48(45,46)27-39-24-29-20-30(25-39)22-31(21-29)26-39/h3-9,12-15,23,29-31H,2,16-22,24-27H2,1H3,(H,40,43)
InChIKeyYUPLSUYHBCSECG-UHFFFAOYSA-N
XLogP5.72
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.86
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 169273209
4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 169272202
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
N-(1-adamantylmethylsulfonyl)-6-[4-[4-(3-ethoxyphenyl)-3-fluorobenzoyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271196
N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
CID 169271615
N-(1-adamantylmethyl)-6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272710
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169273113
6-[4-[[2-[2-(3-ethoxyphenyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)pyridazine-3-carboxamide
CID 169271005
4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]-N-propylbenzamide
CID 169272612
N-(1-adamantylmethyl)-6-[4-[4-(3-ethoxyphenyl)naphthalene-1-carbonyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169270996
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 164571145

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide (CID 169272547) is N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide is CCOc1cccc(C#Cc2ccccc2C(=O)N2CCN(c3ccc(C(=O)NS(=O)(=O)CC45CC6CC(CC(C6)C4)C5)cc3)CC2)c1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide?
The InChIKey is YUPLSUYHBCSECG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O5S/c1-2-47-35-8-5-6-28(23-35)10-11-32-7-3-4-9-36(32)38(44)42-18-16-41(17-19-42)34-14-12-33(13-15-34)37(43)40-48(45,46)27-39-24-29-20-30(25-39)22-31(21-29)26-39/h3-9,12-15,23,29-31H,2,16-22,24-27H2,1H3,(H,40,43).
What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide has a molecular weight of 665.86 g/mol, XLogP of 5.72, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169272547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).