N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide

C36H30F2N2O5S — CID 23017289

IUPACN-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1)C(=O)c1ccccc1
InChIInChI=1S/C36H30F2N2O5S/c1-40(36(42)29-8-3-2-4-9-29)24-26-12-14-28(15-18-35(41)39-46(43,44)31-16-17-32(37)33(38)23-31)34(22-26)45-20-19-25-11-13-27-7-5-6-10-30(27)21-25/h2-18,21-23H,19-20,24H2,1H3,(H,39,41)/b18-15+
InChIKeyWVDOKQDUXGWICH-OBGWFSINSA-N
MW640.71 g/mol
LogP6.53
Rot. Bonds11

About N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide

N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide (PubChem CID 23017289) has the molecular formula C36H30F2N2O5S and a molecular weight of 640.71 g/mol. Its IUPAC name is N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide
PubChem CID23017289
Molecular FormulaC36H30F2N2O5S
Molecular Weight640.71 g/mol
Exact Mass640.18
IUPAC NameN-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide
SMILESCN(Cc1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1)C(=O)c1ccccc1
InChIInChI=1S/C36H30F2N2O5S/c1-40(36(42)29-8-3-2-4-9-29)24-26-12-14-28(15-18-35(41)39-46(43,44)31-16-17-32(37)33(38)23-31)34(22-26)45-20-19-25-11-13-27-7-5-6-10-30(27)21-25/h2-18,21-23H,19-20,24H2,1H3,(H,39,41)/b18-15+
InChIKeyWVDOKQDUXGWICH-OBGWFSINSA-N
XLogP6.53
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 56.53
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)-N-(3,4-difluorophenyl)sulfonyl-3-[3-(2-naphthalen-2-ylethoxy)-4-(pyrazol-1-ylmethyl)thiophen-2-yl]prop-2-enamide;methane
CID 158817684
(E)-3-[2-(2-naphthalen-2-ylethoxy)-4-(phenylcarbamoyl)phenyl]prop-2-enoic acid
CID 23016735
(E)-3-[4-[(4-methylphenyl)carbamoyl]-2-(2-naphthalen-2-ylethoxy)phenyl]prop-2-enoic acid
CID 11855564
CID 69460171
CID 69460171
4-(dimethylamino)-N-methyl-N-(naphthalen-2-ylmethyl)benzamide
CID 27848229
1-(3,4-difluorophenyl)sulfonyl-3-(2-phenylethyl)urea
CID 141051820
4-[(3,4-difluorophenyl)sulfonylamino]-N-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 26619602
N-benzyl-N-methyl-3-(2-phenylethoxy)benzamide
CID 17134261
(E)-3-[4-(3-chloro-4-fluorophenoxy)-1-methylindol-3-yl]-N-(3,4-difluorophenyl)sulfonylprop-2-enamide
CID 44565193
(E)-N-(benzenesulfonyl)-3-[2-(naphthalen-2-ylmethyl)-4-(pyrazol-1-ylmethyl)phenyl]prop-2-enamide
CID 23017098
N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3-(2-fluorophenyl)prop-2-enamide
CID 91942392
2-methoxy-N-methyl-N-(naphthalen-2-ylmethyl)-5-sulfamoylbenzamide
CID 18115072

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide?
The IUPAC name of N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide (CID 23017289) is N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide.
What is the SMILES notation for N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide?
The canonical SMILES for N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide is CN(Cc1ccc(/C=C/C(=O)NS(=O)(=O)c2ccc(F)c(F)c2)c(OCCc2ccc3ccccc3c2)c1)C(=O)c1ccccc1.
What is the InChIKey of N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide?
The InChIKey is WVDOKQDUXGWICH-OBGWFSINSA-N. The full InChI is InChI=1S/C36H30F2N2O5S/c1-40(36(42)29-8-3-2-4-9-29)24-26-12-14-28(15-18-35(41)39-46(43,44)31-16-17-32(37)33(38)23-31)34(22-26)45-20-19-25-11-13-27-7-5-6-10-30(27)21-25/h2-18,21-23H,19-20,24H2,1H3,(H,39,41)/b18-15+.
What are the key properties of N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide?
N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide has a molecular weight of 640.71 g/mol, XLogP of 6.53, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-[(3,4-difluorophenyl)sulfonylamino]-3-oxoprop-1-enyl]-3-(2-naphthalen-2-ylethoxy)phenyl]methyl]-N-methylbenzamide is sourced from PubChem (CID 23017289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).