N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide

C38H47N3O5S — CID 169272565

IUPACN-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)cc4)CC3)c(OC)c2)c1
InChIInChI=1S/C38H47N3O5S/c1-3-46-35-6-4-5-31(20-35)32-7-8-33(36(21-32)45-2)25-40-13-15-41(16-14-40)34-11-9-30(10-12-34)37(42)39-47(43,44)26-38-22-27-17-28(23-38)19-29(18-27)24-38/h4-12,20-21,27-29H,3,13-19,22-26H2,1-2H3,(H,39,42)
InChIKeyCGZQAZXZYLBRHS-UHFFFAOYSA-N
MW657.88 g/mol
LogP6.36
Rot. Bonds11

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

N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169272565) has the molecular formula C38H47N3O5S and a molecular weight of 657.88 g/mol. Its IUPAC name is N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169272565
Molecular FormulaC38H47N3O5S
Molecular Weight657.88 g/mol
Exact Mass657.32
IUPAC NameN-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)cc4)CC3)c(OC)c2)c1
InChIInChI=1S/C38H47N3O5S/c1-3-46-35-6-4-5-31(20-35)32-7-8-33(36(21-32)45-2)25-40-13-15-41(16-14-40)34-11-9-30(10-12-34)37(42)39-47(43,44)26-38-22-27-17-28(23-38)19-29(18-27)24-38/h4-12,20-21,27-29H,3,13-19,22-26H2,1-2H3,(H,39,42)
InChIKeyCGZQAZXZYLBRHS-UHFFFAOYSA-N
XLogP6.36
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.88
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N,N-diethylbenzamide
CID 169271825
4-[4-[[4-(3-hydroxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169271956
N-(1-adamantylmethylsulfonyl)-4-[4-[2-[2-(3-ethoxyphenyl)ethynyl]benzoyl]piperazin-1-yl]benzamide
CID 169272547
4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonylbenzamide
CID 164571084
N-(1-adamantylmethyl)-4-[4-[[3-ethoxy-5-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272126
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
N-(1-adamantylmethylsulfonyl)-4-[4-[[3-(3-hydroxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169271954
N-(1-adamantylmethylsulfonyl)-4-[4-[1-[4-(3-hydroxyphenyl)phenyl]ethyl]piperazin-1-yl]benzamide
CID 169273113
N-(1-adamantylmethylsulfonyl)-6-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyridazine-3-carboxamide
CID 169271139
4-[4-[[3-(3-ethoxyphenyl)-5-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169272822
N-tert-butylsulfonyl-4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272582
N-(1-adamantylmethylsulfonyl)-4-[4-[5-[2-(5-ethoxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 169273209

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide (CID 169272565) is N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide is CCOc1cccc(-c2ccc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)CC56CC7CC(CC(C7)C5)C6)cc4)CC3)c(OC)c2)c1.
What is the InChIKey of N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is CGZQAZXZYLBRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47N3O5S/c1-3-46-35-6-4-5-31(20-35)32-7-8-33(36(21-32)45-2)25-40-13-15-41(16-14-40)34-11-9-30(10-12-34)37(42)39-47(43,44)26-38-22-27-17-28(23-38)19-29(18-27)24-38/h4-12,20-21,27-29H,3,13-19,22-26H2,1-2H3,(H,39,42).
What are the key properties of N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide?
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 657.88 g/mol, XLogP of 6.36, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169272565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).