N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide

C29H30N4O2S — CID 46943286

IUPACN-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H30N4O2S/c34-36(35,29-4-2-1-3-5-29)31-28-12-10-27(11-13-28)26-8-6-24(7-9-26)22-32-18-20-33(21-19-32)23-25-14-16-30-17-15-25/h1-17,31H,18-23H2
InChIKeyXGBIQWHWHCOBRE-UHFFFAOYSA-N
MW498.65 g/mol
LogP4.87
Rot. Bonds8

About N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide

N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide (PubChem CID 46943286) has the molecular formula C29H30N4O2S and a molecular weight of 498.65 g/mol. Its IUPAC name is N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide
PubChem CID46943286
Molecular FormulaC29H30N4O2S
Molecular Weight498.65 g/mol
Exact Mass498.21
IUPAC NameN-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1)c1ccccc1
InChIInChI=1S/C29H30N4O2S/c34-36(35,29-4-2-1-3-5-29)31-28-12-10-27(11-13-28)26-8-6-24(7-9-26)22-32-18-20-33(21-19-32)23-25-14-16-30-17-15-25/h1-17,31H,18-23H2
InChIKeyXGBIQWHWHCOBRE-UHFFFAOYSA-N
XLogP4.87
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-phenyl-N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]methanesulfonamide;bis(2,2,2-trifluoroacetic acid)
CID 46943274
1-(pyridin-4-ylmethyl)-4-[[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]methyl]piperazine
CID 132515507
N-[4-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]benzenesulfonamide
CID 35543016
4-[(1,3-dioxoisoindol-2-yl)methyl]-N-[4-(morpholin-4-ylmethyl)phenyl]benzenesulfonamide
CID 108781141
N-[(3R)-7-(pyridin-4-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]benzenesulfonamide
CID 97374899
N-(3,4-dimethylphenyl)-4-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]benzenesulfonamide
CID 134014932
N-[6-(4-benzylpiperazin-1-yl)-3-pyridinyl]-4-fluorobenzenesulfonamide
CID 42850219
N-[4-[methyl(2-pyridin-4-ylethyl)amino]phenyl]benzenesulfonamide
CID 112983750
N-[3-(4-benzylpiperazin-1-yl)propyl]-4-phenylbenzenesulfonamide
CID 166869256
N-[4-(4-cyano-3-pyridinyl)phenyl]benzenesulfonamide
CID 66714189
N-(5-pyridin-4-yl-3-pyridinyl)benzenesulfonamide
CID 52936734
N-[4-[2-(4-phenylpiperazin-1-yl)ethyl]phenyl]pyridine-3-sulfonamide;hydrochloride
CID 121256309

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide?
The IUPAC name of N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide (CID 46943286) is N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide is O=S(=O)(Nc1ccc(-c2ccc(CN3CCN(Cc4ccncc4)CC3)cc2)cc1)c1ccccc1.
What is the InChIKey of N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide?
The InChIKey is XGBIQWHWHCOBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O2S/c34-36(35,29-4-2-1-3-5-29)31-28-12-10-27(11-13-28)26-8-6-24(7-9-26)22-32-18-20-33(21-19-32)23-25-14-16-30-17-15-25/h1-17,31H,18-23H2.
What are the key properties of N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide?
N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide has a molecular weight of 498.65 g/mol, XLogP of 4.87, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]phenyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 46943286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).