N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide

C26H30N4O3S — CID 58116070

IUPACN-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
SMILESCN(CCC(=O)Cc1ccc(N2CCN(c3ccncc3)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O3S/c1-28(34(32,33)26-5-3-2-4-6-26)16-13-25(31)21-22-7-9-23(10-8-22)29-17-19-30(20-18-29)24-11-14-27-15-12-24/h2-12,14-15H,13,16-21H2,1H3
InChIKeyWYZXUKYXKIETOB-UHFFFAOYSA-N
MW478.62 g/mol
LogP3.23
Rot. Bonds9

About N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide

N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide (PubChem CID 58116070) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
PubChem CID58116070
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC NameN-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide
SMILESCN(CCC(=O)Cc1ccc(N2CCN(c3ccncc3)CC2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H30N4O3S/c1-28(34(32,33)26-5-3-2-4-6-26)16-13-25(31)21-22-7-9-23(10-8-22)29-17-19-30(20-18-29)24-11-14-27-15-12-24/h2-12,14-15H,13,16-21H2,1H3
InChIKeyWYZXUKYXKIETOB-UHFFFAOYSA-N
XLogP3.23
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The IUPAC name of N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide (CID 58116070) is N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The canonical SMILES for N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide is CN(CCC(=O)Cc1ccc(N2CCN(c3ccncc3)CC2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
The InChIKey is WYZXUKYXKIETOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-28(34(32,33)26-5-3-2-4-6-26)16-13-25(31)21-22-7-9-23(10-8-22)29-17-19-30(20-18-29)24-11-14-27-15-12-24/h2-12,14-15H,13,16-21H2,1H3.
What are the key properties of N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide?
N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide has a molecular weight of 478.62 g/mol, XLogP of 3.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[3-oxo-4-[4-(4-pyridin-4-ylpiperazin-1-yl)phenyl]butyl]benzenesulfonamide is sourced from PubChem (CID 58116070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).