N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide

C36H43N3O4S — CID 169273113

IUPACN-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
SMILESCC(c1ccc(-c2cccc(O)c2)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C36H43N3O4S/c1-25(29-5-7-30(8-6-29)32-3-2-4-34(40)20-32)38-13-15-39(16-14-38)33-11-9-31(10-12-33)35(41)37-44(42,43)24-36-21-26-17-27(22-36)19-28(18-26)23-36/h2-12,20,25-28,40H,13-19,21-24H2,1H3,(H,37,41)
InChIKeyQDGWZKFIUYPVCX-UHFFFAOYSA-N
MW613.82 g/mol
LogP6.22
Rot. Bonds8

About N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide

N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide (PubChem CID 169273113) has the molecular formula C36H43N3O4S and a molecular weight of 613.82 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
PubChem CID169273113
Molecular FormulaC36H43N3O4S
Molecular Weight613.82 g/mol
Exact Mass613.30
IUPAC NameN-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
SMILESCC(c1ccc(-c2cccc(O)c2)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1
InChIInChI=1S/C36H43N3O4S/c1-25(29-5-7-30(8-6-29)32-3-2-4-34(40)20-32)38-13-15-39(16-14-38)33-11-9-31(10-12-33)35(41)37-44(42,43)24-36-21-26-17-27(22-36)19-28(18-26)23-36/h2-12,20,25-28,40H,13-19,21-24H2,1H3,(H,37,41)
InChIKeyQDGWZKFIUYPVCX-UHFFFAOYSA-N
XLogP6.22
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.82
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]-N-propylbenzamide
CID 169271007
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
N-(1-adamantylmethylsulfonyl)-4-[4-[4-(5-hydroxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]benzamide
CID 169271615
N-(1-adamantylmethylsulfonyl)-6-[4-[[4-(3-hydroxyphenyl)thiophen-2-yl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169272867
4-[4-[1-[4-(3-ethoxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 167167795
N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide
CID 169272547
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
4-[4-[1-[4-(3-ethoxyphenyl)-2-fluorophenyl]ethyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273123
4-[4-[4-(3-hydroxyphenyl)thiophene-2-carbonyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169272795
N-(1-adamantylmethyl)-4-[4-[[3-(3-hydroxyphenyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]-N-methylbenzamide
CID 169271391
N-(1-adamantylmethyl)-4-[4-[3-[2-(3-hydroxyphenyl)phenyl]propanoyl]piperazin-1-yl]benzamide
CID 169272657

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide (CID 169273113) is N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide is CC(c1ccc(-c2cccc(O)c2)cc1)N1CCN(c2ccc(C(=O)NS(=O)(=O)CC34CC5CC(CC(C5)C3)C4)cc2)CC1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide?
The InChIKey is QDGWZKFIUYPVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N3O4S/c1-25(29-5-7-30(8-6-29)32-3-2-4-34(40)20-32)38-13-15-39(16-14-38)33-11-9-31(10-12-33)35(41)37-44(42,43)24-36-21-26-17-27(22-36)19-28(18-26)23-36/h2-12,20,25-28,40H,13-19,21-24H2,1H3,(H,37,41).
What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide has a molecular weight of 613.82 g/mol, XLogP of 6.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169273113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).