N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

C30H30N4O4S — CID 164571146

IUPACN-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3cncc(O)c3)CC2)cc1
InChIInChI=1S/C30H30N4O4S/c35-28-18-26(19-31-20-28)29-9-5-4-8-25(29)21-33-14-16-34(17-15-33)27-12-10-24(11-13-27)30(36)32-39(37,38)22-23-6-2-1-3-7-23/h1-13,18-20,35H,14-17,21-22H2,(H,32,36)
InChIKeySXAHDLNURLLNSX-UHFFFAOYSA-N
MW542.66 g/mol
LogP4.04
Rot. Bonds8

About N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 164571146) has the molecular formula C30H30N4O4S and a molecular weight of 542.66 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID164571146
Molecular FormulaC30H30N4O4S
Molecular Weight542.66 g/mol
Exact Mass542.20
IUPAC NameN-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3cncc(O)c3)CC2)cc1
InChIInChI=1S/C30H30N4O4S/c35-28-18-26(19-31-20-28)29-9-5-4-8-25(29)21-33-14-16-34(17-15-33)27-12-10-24(11-13-27)30(36)32-39(37,38)22-23-6-2-1-3-7-23/h1-13,18-20,35H,14-17,21-22H2,(H,32,36)
InChIKeySXAHDLNURLLNSX-UHFFFAOYSA-N
XLogP4.04
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.66
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571115
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169270980
N-benzylsulfonyl-4-[4-[5-[2-(5-hydroxy-3-pyridinyl)ethynyl]pyridine-3-carbonyl]piperazin-1-yl]benzamide
CID 164571145
4-[4-[3-[2-(5-hydroxy-3-pyridinyl)phenyl]propanoyl]piperazin-1-yl]-N-(3,3,3-trifluoropropylsulfonyl)benzamide
CID 169273356
N-tert-butylsulfonyl-4-[4-[[2-[2-(5-hydroxy-3-pyridinyl)ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 169271098
N-benzylsulfanyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408653
4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271924
N-benzylsulfinyl-4-[4-[[2-(5-ethoxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170408655
4-[4-[[4-(5-hydroxy-3-pyridinyl)naphthalen-1-yl]methyl]piperazin-1-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 178064555
N-tert-butylsulfonyl-4-[4-[[4-(5-hydroxy-3-pyridinyl)-2-methoxyphenyl]methyl]piperazin-1-yl]benzamide
CID 169272582

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 164571146) is N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3cncc(O)c3)CC2)cc1.
What is the InChIKey of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is SXAHDLNURLLNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4S/c35-28-18-26(19-31-20-28)29-9-5-4-8-25(29)21-33-14-16-34(17-15-33)27-12-10-24(11-13-27)30(36)32-39(37,38)22-23-6-2-1-3-7-23/h1-13,18-20,35H,14-17,21-22H2,(H,32,36).
What are the key properties of N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 542.66 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 164571146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).