N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide

C31H31N3O4S — CID 164571115

IUPACN-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C31H31N3O4S/c35-29-16-12-25(13-17-29)30-9-5-4-8-27(30)22-33-18-20-34(21-19-33)28-14-10-26(11-15-28)31(36)32-39(37,38)23-24-6-2-1-3-7-24/h1-17,35H,18-23H2,(H,32,36)
InChIKeyAADGFAWPXPYCIH-UHFFFAOYSA-N
MW541.67 g/mol
LogP4.64
Rot. Bonds8

About N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide

N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide (PubChem CID 164571115) has the molecular formula C31H31N3O4S and a molecular weight of 541.67 g/mol. Its IUPAC name is N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
PubChem CID164571115
Molecular FormulaC31H31N3O4S
Molecular Weight541.67 g/mol
Exact Mass541.20
IUPAC NameN-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide
SMILESO=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(O)cc3)CC2)cc1
InChIInChI=1S/C31H31N3O4S/c35-29-16-12-25(13-17-29)30-9-5-4-8-27(30)22-33-18-20-34(21-19-33)28-14-10-26(11-15-28)31(36)32-39(37,38)23-24-6-2-1-3-7-24/h1-17,35H,18-23H2,(H,32,36)
InChIKeyAADGFAWPXPYCIH-UHFFFAOYSA-N
XLogP4.64
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.67
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-1-methylpyridin-1-ium-3-yl)phenyl]methyl]piperazin-1-yl]benzamide
CID 170349838
N-benzylsulfonyl-4-[4-[[2-(5-hydroxy-3-pyridinyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 164571146
4-[4-[[2-(3-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]-N-methylsulfonylbenzamide
CID 169271429
N-(benzenesulfonyl)-4-[4-[[2-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 158400725
4-[4-[[2-(4-iodophenyl)phenyl]methyl]piperazin-1-yl]benzoic acid
CID 70305615
N-(1-adamantylsulfonyl)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 70695487
N-benzylsulfonyl-4-[4-[[2-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]methyl]piperazin-1-yl]benzamide
CID 164571128
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]benzamide
CID 57474896
N-[4-amino-2-fluoro-3-(trifluoromethyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976296
N-(4-amino-3-ethylsulfonylphenyl)sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976456
N-[4-amino-3-(trifluoromethylsulfonyl)phenyl]sulfonyl-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzamide
CID 131976472
benzene;4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-sulfonylbenzamide
CID 174652747

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The IUPAC name of N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide (CID 164571115) is N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide.
What is the SMILES notation for N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The canonical SMILES for N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide is O=C(NS(=O)(=O)Cc1ccccc1)c1ccc(N2CCN(Cc3ccccc3-c3ccc(O)cc3)CC2)cc1.
What is the InChIKey of N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
The InChIKey is AADGFAWPXPYCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O4S/c35-29-16-12-25(13-17-29)30-9-5-4-8-27(30)22-33-18-20-34(21-19-33)28-14-10-26(11-15-28)31(36)32-39(37,38)23-24-6-2-1-3-7-24/h1-17,35H,18-23H2,(H,32,36).
What are the key properties of N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide?
N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide has a molecular weight of 541.67 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-4-[4-[[2-(4-hydroxyphenyl)phenyl]methyl]piperazin-1-yl]benzamide is sourced from PubChem (CID 164571115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).