(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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Related Compounds

(E)-3-[2-benzyl-4-(pyrazol-1-ylmethyl)phenyl]-N-(5-bromo-2-methoxyphenyl)sulfonylprop-2-enamide
CID 23017029
(E)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane
CID 158817684
(Z)-3-[2-(naphthalen-2-ylmethyl)phenyl]prop-2-enoic acid
CID 177483326
N-(3,4-difluorophenyl)sulfonyl-5-[2-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)phenyl]pentanamide
CID 23017358
(E)-3-[2-fluoro-5-(pyrazol-1-ylmethyl)phenyl]prop-2-enoic acid
CID 94233075
(E)-3-[4-(2-naphthalen-2-ylethoxy)-5-(pyrazol-1-ylmethyl)thiophen-3-yl]prop-2-enoic acid
CID 10135862
3-(pyrazol-1-ylmethyl)-N-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 110166764
N-(benzenesulfonyl)-3-pyrazol-1-ylpropanamide
CID 47268516
N-(2-benzoyl-4-chlorophenyl)-4-(pyrazol-1-ylmethyl)benzenesulfonamide
CID 58883582
(E)-3-[3-hydroxy-1-(naphthalen-2-ylmethyl)-2-oxo-3H-indol-7-yl]-N-(2,4,5-trifluorophenyl)sulfonylprop-2-enamide
CID 46885735
(E)-3-[1-(naphthalen-2-ylmethyl)-2,3-dioxoindol-7-yl]-N-thiophen-2-ylsulfonylprop-2-enamide
CID 46885653
N-[2-[2-[3-(benzenesulfonamido)-3-oxopropyl]-5-(pyrazol-1-ylmethyl)phenoxy]ethyl]-3-methoxybenzamide
CID 23017749

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).