3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide

C34H34FN3O2S — CID 143868964

IUPAC3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide
SMILESC=C(SCc1ccccc1)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)ccc1C
InChIInChI=1S/C34H34FN3O2S/c1-5-37(6-2)34(40)27-14-18-30(19-15-27)36-33(39)28-13-12-24(3)32(22-28)38(31-20-16-29(35)17-21-31)25(4)41-23-26-10-8-7-9-11-26/h7-22H,4-6,23H2,1-3H3,(H,36,39)
InChIKeyIDDGZOPMWIOMOQ-UHFFFAOYSA-N
MW567.73 g/mol
LogP8.41
Rot. Bonds11

About 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide

3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide (PubChem CID 143868964) has the molecular formula C34H34FN3O2S and a molecular weight of 567.73 g/mol. Its IUPAC name is 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide
PubChem CID143868964
Molecular FormulaC34H34FN3O2S
Molecular Weight567.73 g/mol
Exact Mass567.24
IUPAC Name3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide
SMILESC=C(SCc1ccccc1)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)ccc1C
InChIInChI=1S/C34H34FN3O2S/c1-5-37(6-2)34(40)27-14-18-30(19-15-27)36-33(39)28-13-12-24(3)32(22-28)38(31-20-16-29(35)17-21-31)25(4)41-23-26-10-8-7-9-11-26/h7-22H,4-6,23H2,1-3H3,(H,36,39)
InChIKeyIDDGZOPMWIOMOQ-UHFFFAOYSA-N
XLogP8.41
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 58.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(diethylcarbamoyl)phenyl]-3-(4-fluoro-N-[(E)-1-methylsulfanylprop-1-enyl]anilino)-4-methylbenzamide
CID 143868899
3-(4-fluoro-N-prop-1-en-2-ylanilino)-4-methyl-N-[4-(2-oxoethyl)phenyl]benzamide
CID 143868957
N,N-diethyl-4-(2-phenylethylamino)benzamide
CID 174426094
3-benzamido-N-ethyl-N-[(3-fluorophenyl)methyl]-4-methylbenzamide
CID 46410054
3-N-benzyl-1-N-(4-fluorophenyl)-3-N-methylbenzene-1,3-dicarboxamide
CID 109054548
4-benzamido-N-(2,5-dimethylphenyl)-N-ethylbenzamide
CID 55592158
5-(benzylsulfamoyl)-N-[4-(diethylcarbamoyl)phenyl]-2-methylbenzamide
CID 34543324
1-N-(4-acetamidophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048426
2-bromo-N-[4-(diethylcarbamoyl)phenyl]-4-fluorobenzamide
CID 9193061
1-N-(3,4-difluorophenyl)-4-N,4-N-diethylbenzene-1,4-dicarboxamide
CID 109048473
N-(4-fluorophenyl)-3-propylbenzamide
CID 67124945
N-[4-(diethylcarbamoyl)phenyl]-2,4,6-trimethylbenzamide
CID 112793726

Frequently Asked Questions

What is the IUPAC name of 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide?
The IUPAC name of 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide (CID 143868964) is 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide.
What is the SMILES notation for 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide?
The canonical SMILES for 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide is C=C(SCc1ccccc1)N(c1ccc(F)cc1)c1cc(C(=O)Nc2ccc(C(=O)N(CC)CC)cc2)ccc1C.
What is the InChIKey of 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide?
The InChIKey is IDDGZOPMWIOMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34FN3O2S/c1-5-37(6-2)34(40)27-14-18-30(19-15-27)36-33(39)28-13-12-24(3)32(22-28)38(31-20-16-29(35)17-21-31)25(4)41-23-26-10-8-7-9-11-26/h7-22H,4-6,23H2,1-3H3,(H,36,39).
What are the key properties of 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide?
3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide has a molecular weight of 567.73 g/mol, XLogP of 8.41, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(1-benzylsulfanylethenyl)-4-fluoroanilino]-N-[4-(diethylcarbamoyl)phenyl]-4-methylbenzamide is sourced from PubChem (CID 143868964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).