N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

C25H20ClF3N2O2S — CID 23100533

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H20ClF3N2O2S/c1-16(24(33)31-22-15-18(25(27,28)29)8-13-21(22)26)34-20-11-9-19(10-12-20)30-23(32)14-7-17-5-3-2-4-6-17/h2-16H,1H3,(H,30,32)(H,31,33)/b14-7+
InChIKeyZNBPBAIUFMBXPY-VGOFMYFVSA-N
MW504.96 g/mol
LogP7.13
Rot. Bonds7

About N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (PubChem CID 23100533) has the molecular formula C25H20ClF3N2O2S and a molecular weight of 504.96 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
PubChem CID23100533
Molecular FormulaC25H20ClF3N2O2S
Molecular Weight504.96 g/mol
Exact Mass504.09
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
SMILESCC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C25H20ClF3N2O2S/c1-16(24(33)31-22-15-18(25(27,28)29)8-13-21(22)26)34-20-11-9-19(10-12-20)30-23(32)14-7-17-5-3-2-4-6-17/h2-16H,1H3,(H,30,32)(H,31,33)/b14-7+
InChIKeyZNBPBAIUFMBXPY-VGOFMYFVSA-N
XLogP7.13
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.96
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylsulfanylpropanamide
CID 7820937
2-(4-acetamidophenyl)sulfanyl-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
CID 4968943
N-(3,4-dichlorophenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 23096785
(E)-N-[2-chloro-5-(trifluoromethyl)phenyl]-3-phenylprop-2-enamide
CID 874240
(2R)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 2198317
N-(2-methylphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22776696
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2,6-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385204
(2S)-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(3,4-difluorophenyl)sulfanylpropanamide
CID 7737005
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-1-(3,4-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21386044
N-[(Z)-3-[4-[1-[2-chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190422
N-(2-ethoxyphenyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22781995
N-(5-chloro-2-pyridinyl)-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide
CID 22780809

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide (CID 23100533) is N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide.
What is the SMILES notation for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is CC(Sc1ccc(NC(=O)/C=C/c2ccccc2)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
The InChIKey is ZNBPBAIUFMBXPY-VGOFMYFVSA-N. The full InChI is InChI=1S/C25H20ClF3N2O2S/c1-16(24(33)31-22-15-18(25(27,28)29)8-13-21(22)26)34-20-11-9-19(10-12-20)30-23(32)14-7-17-5-3-2-4-6-17/h2-16H,1H3,(H,30,32)(H,31,33)/b14-7+.
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide?
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide has a molecular weight of 504.96 g/mol, XLogP of 7.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]sulfanylpropanamide is sourced from PubChem (CID 23100533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).