N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

C18H16F3NO3S — CID 175880971

IUPACN-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=C(C)C(=O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H16F3NO3S/c1-13(2)17(23)22(16-10-6-9-15(11-16)18(19,20)21)26(24,25)12-14-7-4-3-5-8-14/h3-11H,1,12H2,2H3
InChIKeyJGSWUAZFNNFMKB-UHFFFAOYSA-N
MW383.39 g/mol
LogP4.14
Rot. Bonds5

About N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide

N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 175880971) has the molecular formula C18H16F3NO3S and a molecular weight of 383.39 g/mol. Its IUPAC name is N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID175880971
Molecular FormulaC18H16F3NO3S
Molecular Weight383.39 g/mol
Exact Mass383.08
IUPAC NameN-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide
SMILESC=C(C)C(=O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1ccccc1
InChIInChI=1S/C18H16F3NO3S/c1-13(2)17(23)22(16-10-6-9-15(11-16)18(19,20)21)26(24,25)12-14-7-4-3-5-8-14/h3-11H,1,12H2,2H3
InChIKeyJGSWUAZFNNFMKB-UHFFFAOYSA-N
XLogP4.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfonyl]propanamide
CID 42961420
2-[N-acetyl-3-(trifluoromethyl)anilino]-N-benzylacetamide
CID 113175125
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-2-phenylacetamide
CID 113061443
2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetate
CID 19837767
3-[N-acetyl-3-(trifluoromethyl)anilino]-N-benzylpropanamide
CID 113130429
2-methylprop-2-enoic acid;trifluoromethylbenzene
CID 175145896
acetic acid;[3-(trifluoromethyl)phenyl]methanol
CID 71340400
N-[2-[N-acetyl-3-(trifluoromethyl)anilino]ethyl]-3-phenylpropanamide
CID 113061447
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-(2-phenylethyl)propanamide
CID 132664482
2-[N-ethyl-3-(trifluoromethyl)anilino]acetic acid
CID 83561847
N-[2-[methyl-[[3-(trifluoromethyl)phenyl]methylsulfonyl]amino]acetyl]propanamide
CID 15118329
N-[(Z)-(4-methyl-4-phenylpentan-2-ylidene)amino]-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 6059713

Frequently Asked Questions

What is the IUPAC name of N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide (CID 175880971) is N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is C=C(C)C(=O)N(c1cccc(C(F)(F)F)c1)S(=O)(=O)Cc1ccccc1.
What is the InChIKey of N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is JGSWUAZFNNFMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO3S/c1-13(2)17(23)22(16-10-6-9-15(11-16)18(19,20)21)26(24,25)12-14-7-4-3-5-8-14/h3-11H,1,12H2,2H3.
What are the key properties of N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide?
N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 383.39 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylsulfonyl-2-methyl-N-[3-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 175880971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).