N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide

C34H41N3O4S — CID 70166026

IUPACN-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide
SMILESCCCCC(NC(=O)c1ccccc1C=Cc1ccc(CN2CCCCC2)cc1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H41N3O4S/c1-2-3-16-32(33(38)25-35-42(40,41)30-13-6-4-7-14-30)36-34(39)31-15-9-8-12-29(31)22-21-27-17-19-28(20-18-27)26-37-23-10-5-11-24-37/h4,6-9,12-15,17-22,32,35H,2-3,5,10-11,16,23-26H2,1H3,(H,36,39)
InChIKeyBWLAFABIRIFHFC-UHFFFAOYSA-N
MW587.79 g/mol
LogP5.68
Rot. Bonds14

About N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide

N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide (PubChem CID 70166026) has the molecular formula C34H41N3O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide
PubChem CID70166026
Molecular FormulaC34H41N3O4S
Molecular Weight587.79 g/mol
Exact Mass587.28
IUPAC NameN-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide
SMILESCCCCC(NC(=O)c1ccccc1C=Cc1ccc(CN2CCCCC2)cc1)C(=O)CNS(=O)(=O)c1ccccc1
InChIInChI=1S/C34H41N3O4S/c1-2-3-16-32(33(38)25-35-42(40,41)30-13-6-4-7-14-30)36-34(39)31-15-9-8-12-29(31)22-21-27-17-19-28(20-18-27)26-37-23-10-5-11-24-37/h4,6-9,12-15,17-22,32,35H,2-3,5,10-11,16,23-26H2,1H3,(H,36,39)
InChIKeyBWLAFABIRIFHFC-UHFFFAOYSA-N
XLogP5.68
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.79
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide?
The IUPAC name of N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide (CID 70166026) is N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide.
What is the SMILES notation for N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide?
The canonical SMILES for N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide is CCCCC(NC(=O)c1ccccc1C=Cc1ccc(CN2CCCCC2)cc1)C(=O)CNS(=O)(=O)c1ccccc1.
What is the InChIKey of N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide?
The InChIKey is BWLAFABIRIFHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N3O4S/c1-2-3-16-32(33(38)25-35-42(40,41)30-13-6-4-7-14-30)36-34(39)31-15-9-8-12-29(31)22-21-27-17-19-28(20-18-27)26-37-23-10-5-11-24-37/h4,6-9,12-15,17-22,32,35H,2-3,5,10-11,16,23-26H2,1H3,(H,36,39).
What are the key properties of N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide?
N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide has a molecular weight of 587.79 g/mol, XLogP of 5.68, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide is sourced from PubChem (CID 70166026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).