N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

C31H40N4O5S — CID 169272117

IUPACN-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)cc(OCC)c2)c1
InChIInChI=1S/C31H40N4O5S/c1-6-39-28-17-23(16-25(18-28)26-19-29(40-7-2)21-32-20-26)22-34-12-14-35(15-13-34)27-10-8-24(9-11-27)30(36)33-41(37,38)31(3,4)5/h8-11,16-21H,6-7,12-15,22H2,1-5H3,(H,33,36)
InChIKeySOGBTHZCIKYAAW-UHFFFAOYSA-N
MW580.75 g/mol
LogP4.73
Rot. Bonds10

About N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 169272117) has the molecular formula C31H40N4O5S and a molecular weight of 580.75 g/mol. Its IUPAC name is N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID169272117
Molecular FormulaC31H40N4O5S
Molecular Weight580.75 g/mol
Exact Mass580.27
IUPAC NameN-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESCCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)cc(OCC)c2)c1
InChIInChI=1S/C31H40N4O5S/c1-6-39-28-17-23(16-25(18-28)26-19-29(40-7-2)21-32-20-26)22-34-12-14-35(15-13-34)27-10-8-24(9-11-27)30(36)33-41(37,38)31(3,4)5/h8-11,16-21H,6-7,12-15,22H2,1-5H3,(H,33,36)
InChIKeySOGBTHZCIKYAAW-UHFFFAOYSA-N
XLogP4.73
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-tert-butylsulfonyl-4-[4-[[4-(5-ethoxy-3-pyridinyl)-2,6-dimethoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271484
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
N-(1-adamantylmethyl)-4-[4-[[3-(5-ethoxy-3-pyridinyl)-5-propan-2-yloxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169271645
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
4-[4-[[4-(5-ethoxy-3-pyridinyl)thiophen-2-yl]methyl]piperazin-1-yl]-N-propylbenzamide
CID 169271817
N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408655
N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408653
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
N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271098

Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 169272117) is N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is CCOc1cncc(-c2cc(CN3CCN(c4ccc(C(=O)NS(=O)(=O)C(C)(C)C)cc4)CC3)cc(OCC)c2)c1.
What is the InChIKey of N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is SOGBTHZCIKYAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O5S/c1-6-39-28-17-23(16-25(18-28)26-19-29(40-7-2)21-32-20-26)22-34-12-14-35(15-13-34)27-10-8-24(9-11-27)30(36)33-41(37,38)31(3,4)5/h8-11,16-21H,6-7,12-15,22H2,1-5H3,(H,33,36).
What are the key properties of N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 580.75 g/mol, XLogP of 4.73, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-4-[4-[[3-ethoxy-5-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 169272117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).