(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

C30H25N3O3S — CID 23017098

IUPAC(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cn2cccn2)cc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H25N3O3S/c34-30(32-37(35,36)29-9-2-1-3-10-29)16-15-26-14-12-24(22-33-18-6-17-31-33)21-28(26)20-23-11-13-25-7-4-5-8-27(25)19-23/h1-19,21H,20,22H2,(H,32,34)/b16-15+
InChIKeyWMQGDDUHYMWHBP-FOCLMDBBSA-N
MW507.62 g/mol
LogP5.19
Rot. Bonds8

About (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide

(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (PubChem CID 23017098) has the molecular formula C30H25N3O3S and a molecular weight of 507.62 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
PubChem CID23017098
Molecular FormulaC30H25N3O3S
Molecular Weight507.62 g/mol
Exact Mass507.16
IUPAC Name(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cn2cccn2)cc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H25N3O3S/c34-30(32-37(35,36)29-9-2-1-3-10-29)16-15-26-14-12-24(22-33-18-6-17-31-33)21-28(26)20-23-11-13-25-7-4-5-8-27(25)19-23/h1-19,21H,20,22H2,(H,32,34)/b16-15+
InChIKeyWMQGDDUHYMWHBP-FOCLMDBBSA-N
XLogP5.19
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.62
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide (CID 23017098) is (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(Cn2cccn2)cc1Cc1ccc2ccccc2c1)NS(=O)(=O)c1ccccc1.
What is the InChIKey of (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
The InChIKey is WMQGDDUHYMWHBP-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H25N3O3S/c34-30(32-37(35,36)29-9-2-1-3-10-29)16-15-26-14-12-24(22-33-18-6-17-31-33)21-28(26)20-23-11-13-25-7-4-5-8-27(25)19-23/h1-19,21H,20,22H2,(H,32,34)/b16-15+.
What are the key properties of (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide?
(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide has a molecular weight of 507.62 g/mol, XLogP of 5.19, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 23017098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).