N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

C23H20F3NO3S — CID 175159989

IUPACN-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
SMILESCS(=O)(=O)C=CCCNC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C23H20F3NO3S/c1-31(29,30)14-3-2-13-27-22(28)18-9-12-21-17(15-18)5-4-6-20(21)16-7-10-19(11-8-16)23(24,25)26/h3-12,14-15H,2,13H2,1H3,(H,27,28)
InChIKeyRTNIHSKAIOSUFY-UHFFFAOYSA-N
MW447.48 g/mol
LogP5.20
Rot. Bonds6

About N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide

N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide (PubChem CID 175159989) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
PubChem CID175159989
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC NameN-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
SMILESCS(=O)(=O)C=CCCNC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1
InChIInChI=1S/C23H20F3NO3S/c1-31(29,30)14-3-2-13-27-22(28)18-9-12-21-17(15-18)5-4-6-20(21)16-7-10-19(11-8-16)23(24,25)26/h3-12,14-15H,2,13H2,1H3,(H,27,28)
InChIKeyRTNIHSKAIOSUFY-UHFFFAOYSA-N
XLogP5.20
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-4-methylsulfonylbut-3-enyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 146780230
N-[(E)-5-methylsulfonylpent-2-enyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 167367509
N-[3-(methylamino)propyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 151299396
N-[1-(oxetan-3-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 148790722
N-[(1S)-1-(2H-tetrazol-5-yl)ethyl]-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide
CID 151494065
N-ethyl-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide;formamide
CID 155713246
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
N-[2-[2-(hydroxymethyl)phenyl]ethyl]-4-(trifluoromethyl)benzamide
CID 20533940
N-(2-acetamidoethyl)-4-[3-(trifluoromethyl)phenyl]benzamide
CID 134803671
5-hydroxy-N-propylnaphthalene-2-carboxamide
CID 172677586
2,3-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]quinoxaline-6-carboxamide
CID 108542144
N-[2-[cyclopropyl(methylsulfonyl)amino]ethyl]-4-(trifluoromethyl)benzamide
CID 113065137

Frequently Asked Questions

What is the IUPAC name of N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
The IUPAC name of N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide (CID 175159989) is N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
The canonical SMILES for N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide is CS(=O)(=O)C=CCCNC(=O)c1ccc2c(-c3ccc(C(F)(F)F)cc3)cccc2c1.
What is the InChIKey of N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
The InChIKey is RTNIHSKAIOSUFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-31(29,30)14-3-2-13-27-22(28)18-9-12-21-17(15-18)5-4-6-20(21)16-7-10-19(11-8-16)23(24,25)26/h3-12,14-15H,2,13H2,1H3,(H,27,28).
What are the key properties of N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide?
N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide has a molecular weight of 447.48 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylsulfonylbut-3-enyl)-5-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxamide is sourced from PubChem (CID 175159989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).