N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide

C17H14F3NO3S — CID 9448154

IUPACN-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3NO3S/c1-21-25(23,24)15-8-6-13(7-9-15)16(22)10-5-12-3-2-4-14(11-12)17(18,19)20/h2-11,21H,1H3/b10-5+
InChIKeyZTUYCLWBNRBXAT-BJMVGYQFSA-N
MW369.36 g/mol
LogP3.51
Rot. Bonds5

About N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide

N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide (PubChem CID 9448154) has the molecular formula C17H14F3NO3S and a molecular weight of 369.36 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide
PubChem CID9448154
Molecular FormulaC17H14F3NO3S
Molecular Weight369.36 g/mol
Exact Mass369.06
IUPAC NameN-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide
SMILESCNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1
InChIInChI=1S/C17H14F3NO3S/c1-21-25(23,24)15-8-6-13(7-9-15)16(22)10-5-12-3-2-4-14(11-12)17(18,19)20/h2-11,21H,1H3/b10-5+
InChIKeyZTUYCLWBNRBXAT-BJMVGYQFSA-N
XLogP3.51
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.36
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[3-(trifluoromethyl)phenyl]but-3-en-2-one
CID 23274083
(E)-1-(3,5-dimethoxyphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 53310694
1-(3-bromo-4-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 71900404
methyl (Z)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5314584
(E)-1-(4-morpholin-4-ylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 6310320
1-(3-methoxy-4-methylsulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75923438
4-(methylsulfamoyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]benzamide
CID 18287038
(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl chloride
CID 5375564
(E)-1-[3-(trifluoromethyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 17391114
3-(4-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 75849829
(4-acetylphenyl) (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 2666962
4-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]benzoic acid
CID 13228845

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide?
The IUPAC name of N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide (CID 9448154) is N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide.
What is the SMILES notation for N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide?
The canonical SMILES for N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide is CNS(=O)(=O)c1ccc(C(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide?
The InChIKey is ZTUYCLWBNRBXAT-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H14F3NO3S/c1-21-25(23,24)15-8-6-13(7-9-15)16(22)10-5-12-3-2-4-14(11-12)17(18,19)20/h2-11,21H,1H3/b10-5+.
What are the key properties of N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide?
N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide has a molecular weight of 369.36 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]benzenesulfonamide is sourced from PubChem (CID 9448154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).