N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide

C31H40N4O6S — CID 169271484

IUPACN-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(OC)c(CN3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)c(OC)c2)c1
InChIInChI=1S/C31H40N4O6S/c1-7-41-26-16-24(19-32-20-26)23-17-28(39-5)27(29(18-23)40-6)21-34-12-14-35(15-13-34)25-10-8-22(9-11-25)30(36)33-42(37,38)31(2,3)4/h8-11,16-20H,7,12-15,21H2,1-6H3,(H,33,36)
InChIKeyPLUQOVWBZISDIX-UHFFFAOYSA-N
MW596.75 g/mol
LogP4.34
Rot. Bonds10

About N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide

N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169271484) has the molecular formula C31H40N4O6S and a molecular weight of 596.75 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169271484
Molecular FormulaC31H40N4O6S
Molecular Weight596.75 g/mol
Exact Mass596.27
IUPAC NameN-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(OC)c(CN3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)c(OC)c2)c1
InChIInChI=1S/C31H40N4O6S/c1-7-41-26-16-24(19-32-20-26)23-17-28(39-5)27(29(18-23)40-6)21-34-12-14-35(15-13-34)25-10-8-22(9-11-25)30(36)33-42(37,38)31(2,3)4/h8-11,16-20H,7,12-15,21H2,1-6H3,(H,33,36)
InChIKeyPLUQOVWBZISDIX-UHFFFAOYSA-N
XLogP4.34
TPSA110.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.75
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide with MolForge

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Related Compounds

N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 169272117
N-tert-butylsulfonyl-4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272582
N-tert-butylsulfonyl-4-[4-[3-(5-ethoxy-3-pyridinyl)-5-(trifluoromethyl)benzoyl]piperazin-1-yl]benzamide
CID 169271964
4-[4-[[4-(5-ethoxy-3-pyridinyl)-3-methylphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271564
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169273101
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
4-[4-[[4-(5-ethoxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(4-methoxyphenyl)benzamide
CID 169273397
N-(1-adamantylmethylsulfonyl)-4-[4-[[4-(3-ethoxyphenyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272565
4-[4-[4-(5-ethoxy-3-pyridinyl)thiophene-2-carbonyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169270910
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-[4-(2-phenylsulfanylethylamino)-3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 169273371
4-[4-[[4-(3-hydroxyphenyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169272324

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide (CID 169271484) is N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2cc(OC)c(CN3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)c(OC)c2)c1.
What is the InChIKey of N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is PLUQOVWBZISDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6S/c1-7-41-26-16-24(19-32-20-26)23-17-28(39-5)27(29(18-23)40-6)21-34-12-14-35(15-13-34)25-10-8-22(9-11-25)30(36)33-42(37,38)31(2,3)4/h8-11,16-20H,7,12-15,21H2,1-6H3,(H,33,36).
What are the key properties of N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide?
N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 596.75 g/mol, XLogP of 4.34, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169271484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).