N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

C22H16F3NO3S — CID 95771728

IUPACN-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H]1CS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO3S/c23-22(24,25)15-11-9-14(10-12-15)16-5-1-2-6-17(16)21(27)26-19-13-30(28,29)20-8-4-3-7-18(19)20/h1-12,19H,13H2,(H,26,27)/t19-/m1/s1
InChIKeyUXMZFTSCMDTVBI-LJQANCHMSA-N
MW431.44 g/mol
LogP4.63
Rot. Bonds3

About N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide

N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 95771728) has the molecular formula C22H16F3NO3S and a molecular weight of 431.44 g/mol. Its IUPAC name is N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound NameN-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID95771728
Molecular FormulaC22H16F3NO3S
Molecular Weight431.44 g/mol
Exact Mass431.08
IUPAC NameN-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(N[C@@H]1CS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H16F3NO3S/c23-22(24,25)15-11-9-14(10-12-15)16-5-1-2-6-17(16)21(27)26-19-13-30(28,29)20-8-4-3-7-18(19)20/h1-12,19H,13H2,(H,26,27)/t19-/m1/s1
InChIKeyUXMZFTSCMDTVBI-LJQANCHMSA-N
XLogP4.63
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(5-methyl-2-oxooxolan-3-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 154836233
N-(1-prop-2-enoylazetidin-3-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 172888721
2,2-dimethyl-1-[2-[4-(trifluoromethyl)phenyl]phenyl]propan-1-one
CID 16680132
N-(2-methylphenyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 2121231
N-(3-methoxypropyl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 35513604
2-methyl-N-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]benzamide
CID 39511855
2-[(1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl)amino]propanoic acid
CID 43638679
N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 31245887
N-(2-methyl-1-methylsulfanylpropan-2-yl)-2-[4-(trifluoromethyl)phenyl]benzamide
CID 22066223
N-quinolin-2-yl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 69267048
tert-butyl 2-[4-(trifluoromethyl)phenyl]benzenecarboperoxoate
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N-[3-(phenylcarbamoyl)phenyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 70143092

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide (CID 95771728) is N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is O=C(N[C@@H]1CS(=O)(=O)c2ccccc21)c1ccccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is UXMZFTSCMDTVBI-LJQANCHMSA-N. The full InChI is InChI=1S/C22H16F3NO3S/c23-22(24,25)15-11-9-14(10-12-15)16-5-1-2-6-17(16)21(27)26-19-13-30(28,29)20-8-4-3-7-18(19)20/h1-12,19H,13H2,(H,26,27)/t19-/m1/s1.
What are the key properties of N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide?
N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 431.44 g/mol, XLogP of 4.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1,1-dioxo-2,3-dihydro-1-benzothiophen-3-yl]-2-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 95771728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).