N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide

C24H26ClF3N2O3S — CID 123823433

IUPACN-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCC/N=C(\c1ccccc1Cl)C(C(C)=CNC(=O)Cc1ccc(S(=O)(=O)CC)cc1)C(F)(F)F
InChIInChI=1S/C24H26ClF3N2O3S/c1-4-29-23(19-8-6-7-9-20(19)25)22(24(26,27)28)16(3)15-30-21(31)14-17-10-12-18(13-11-17)34(32,33)5-2/h6-13,15,22H,4-5,14H2,1-3H3,(H,30,31)/b16-15?,29-23+
InChIKeyXPWDEKOEIRCKLV-RDQMEDHBSA-N
MW515.00 g/mol
LogP5.38
Rot. Bonds9

About N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide

N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide (PubChem CID 123823433) has the molecular formula C24H26ClF3N2O3S and a molecular weight of 515.00 g/mol. Its IUPAC name is N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide
PubChem CID123823433
Molecular FormulaC24H26ClF3N2O3S
Molecular Weight515.00 g/mol
Exact Mass514.13
IUPAC NameN-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide
SMILESCC/N=C(\c1ccccc1Cl)C(C(C)=CNC(=O)Cc1ccc(S(=O)(=O)CC)cc1)C(F)(F)F
InChIInChI=1S/C24H26ClF3N2O3S/c1-4-29-23(19-8-6-7-9-20(19)25)22(24(26,27)28)16(3)15-30-21(31)14-17-10-12-18(13-11-17)34(32,33)5-2/h6-13,15,22H,4-5,14H2,1-3H3,(H,30,31)/b16-15?,29-23+
InChIKeyXPWDEKOEIRCKLV-RDQMEDHBSA-N
XLogP5.38
TPSA75.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.00
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[5-(2-chlorobenzoyl)-4-[3-(trifluoromethyl)phenyl]thiophen-2-yl]-2-(4-ethylsulfonylphenyl)acetamide
CID 59054474
N-[3-chloro-4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 122622702
3-(4-chlorophenyl)sulfonyl-N-(2,6-diethylphenyl)propanamide
CID 18076703
2-(4-chlorophenyl)-N-[5-(4-ethylsulfonylphenyl)-1,3,4-oxadiazol-2-yl]acetamide
CID 43978157
N-[5-(4-chlorophenyl)-6-phenoxy-2-pyridinyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 78320018
2-(4-ethylsulfonylphenyl)-N-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-pyridinyl]acetamide
CID 118144406
2-[[2-(4-ethylsulfonylphenyl)acetyl]amino]butanoic acid
CID 119223415
4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]cyclohexane-1-carboxylic acid
CID 119229254
N-[4-(2,5-dichlorophenyl)-3-(trifluoromethyl)phenyl]-2-(4-ethylsulfonylphenyl)acetamide
CID 71284005
2-(4-ethylsulfonylphenyl)-N-[4-[2,2,2-trifluoro-1-(2-methylpropoxy)-1-phenylethyl]phenyl]acetamide
CID 118395838
2-(3-chlorophenyl)-N-(4-ethylsulfonylphenyl)acetamide
CID 110778659
1-[(2-chlorophenyl)methyl]-3-(4-ethylsulfonylphenyl)urea
CID 47033294

Frequently Asked Questions

What is the IUPAC name of N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide?
The IUPAC name of N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide (CID 123823433) is N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide.
What is the SMILES notation for N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide?
The canonical SMILES for N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide is CC/N=C(\c1ccccc1Cl)C(C(C)=CNC(=O)Cc1ccc(S(=O)(=O)CC)cc1)C(F)(F)F.
What is the InChIKey of N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide?
The InChIKey is XPWDEKOEIRCKLV-RDQMEDHBSA-N. The full InChI is InChI=1S/C24H26ClF3N2O3S/c1-4-29-23(19-8-6-7-9-20(19)25)22(24(26,27)28)16(3)15-30-21(31)14-17-10-12-18(13-11-17)34(32,33)5-2/h6-13,15,22H,4-5,14H2,1-3H3,(H,30,31)/b16-15?,29-23+.
What are the key properties of N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide?
N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide has a molecular weight of 515.00 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[C-(2-chlorophenyl)-N-ethylcarbonimidoyl]-4,4,4-trifluoro-2-methylbut-1-enyl]-2-(4-ethylsulfonylphenyl)acetamide is sourced from PubChem (CID 123823433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).