N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide

C31H34F3N3O4S — CID 45488224

IUPACN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H34F3N3O4S/c1-41-29-15-6-5-11-26(29)12-8-16-36(30(38)23-25-9-3-2-4-10-25)20-17-35-18-21-37(22-19-35)42(39,40)28-14-7-13-27(24-28)31(32,33)34/h2-15,24H,16-23H2,1H3/b12-8+
InChIKeyZTACSIMTRYDGCX-XYOKQWHBSA-N
MW601.69 g/mol
LogP4.80
Rot. Bonds11

About N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide

N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide (PubChem CID 45488224) has the molecular formula C31H34F3N3O4S and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide
PubChem CID45488224
Molecular FormulaC31H34F3N3O4S
Molecular Weight601.69 g/mol
Exact Mass601.22
IUPAC NameN-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide
SMILESCOc1ccccc1/C=C/CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(=O)Cc1ccccc1
InChIInChI=1S/C31H34F3N3O4S/c1-41-29-15-6-5-11-26(29)12-8-16-36(30(38)23-25-9-3-2-4-10-25)20-17-35-18-21-37(22-19-35)42(39,40)28-14-7-13-27(24-28)31(32,33)34/h2-15,24H,16-23H2,1H3/b12-8+
InChIKeyZTACSIMTRYDGCX-XYOKQWHBSA-N
XLogP4.80
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.69
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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1-[4-(2-Fluorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyphenyl)ethanone
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3-(4-Methoxyphenyl)-1-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)propan-1-one
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3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-[(2-methoxyphenyl)methyl]-N-methylbenzamide
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3-(4-benzylpiperazino)sulfonyl-N-[4-(difluoromethoxy)benzyl]-N-methyl-benzamide
CID 25161778
N-ethyl-N-[1-[2-(trifluoromethoxy)benzoyl]piperidin-4-yl]-3-(trifluoromethyl)benzenesulfonamide
CID 72544207
3-(4-Methoxyphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 4822535
1-[4-(3-Fluorophenyl)sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 18114269
1-(2-Methoxybenzoyl)-4-(phenylsulfonyl)piperazine
CID 1147998
N-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]-4-methoxy-N,3-dimethylbenzenesulfonamide
CID 2226248
3-(4-Methoxyphenyl)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 2713002
1-[4-[2-Chloro-5-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide?
The IUPAC name of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide (CID 45488224) is N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide is COc1ccccc1/C=C/CN(CCN1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)C(=O)Cc1ccccc1.
What is the InChIKey of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide?
The InChIKey is ZTACSIMTRYDGCX-XYOKQWHBSA-N. The full InChI is InChI=1S/C31H34F3N3O4S/c1-41-29-15-6-5-11-26(29)12-8-16-36(30(38)23-25-9-3-2-4-10-25)20-17-35-18-21-37(22-19-35)42(39,40)28-14-7-13-27(24-28)31(32,33)34/h2-15,24H,16-23H2,1H3/b12-8+.
What are the key properties of N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide?
N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide has a molecular weight of 601.69 g/mol, XLogP of 4.80, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-2-phenyl-N-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]acetamide is sourced from PubChem (CID 45488224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).