5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide

C20H21Cl2F2N3O3S — CID 122485944

IUPAC5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(Cl)c(CN2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C20H21Cl2F2N3O3S/c1-2-31(29,30)25-20(28)15-11-16(21)13(9-19(15)24)12-26-5-7-27(8-6-26)14-3-4-18(23)17(22)10-14/h3-4,9-11H,2,5-8,12H2,1H3,(H,25,28)
InChIKeyBYRAKAWCLTUJNE-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.67
Rot. Bonds6

About 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide

5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide (PubChem CID 122485944) has the molecular formula C20H21Cl2F2N3O3S and a molecular weight of 492.38 g/mol. Its IUPAC name is 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
PubChem CID122485944
Molecular FormulaC20H21Cl2F2N3O3S
Molecular Weight492.38 g/mol
Exact Mass491.06
IUPAC Name5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
SMILESCCS(=O)(=O)NC(=O)c1cc(Cl)c(CN2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F
InChIInChI=1S/C20H21Cl2F2N3O3S/c1-2-31(29,30)25-20(28)15-11-16(21)13(9-19(15)24)12-26-5-7-27(8-6-26)14-3-4-18(23)17(22)10-14/h3-4,9-11H,2,5-8,12H2,1H3,(H,25,28)
InChIKeyBYRAKAWCLTUJNE-UHFFFAOYSA-N
XLogP3.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
CID 145131842
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485888
5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 137432431
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[4-(3,4-dichlorophenyl)piperazin-1-yl]methyl]-2-fluorobenzamide
CID 137432454
N-cyclopropylsulfonyl-5-ethyl-2-fluoro-4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432458
1-(3-chloro-4-fluorophenyl)-4-propylsulfonylpiperazine
CID 113076966
N-cyclopropylsulfonyl-5-ethenyl-2-fluoro-4-[[4-[4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]benzamide
CID 137432487
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
5-cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353569
4-(3-chloro-4-fluorophenyl)-N-(4-ethylphenyl)piperazine-1-carboxamide
CID 113112138
2-[[4-(3-chloro-4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-4-[4-(dimethylamino)piperidin-1-yl]benzonitrile
CID 150737349
3-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzenesulfonamide
CID 42267989

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide?
The IUPAC name of 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide (CID 122485944) is 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide?
The canonical SMILES for 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide is CCS(=O)(=O)NC(=O)c1cc(Cl)c(CN2CCN(c3ccc(F)c(Cl)c3)CC2)cc1F.
What is the InChIKey of 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide?
The InChIKey is BYRAKAWCLTUJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2F2N3O3S/c1-2-31(29,30)25-20(28)15-11-16(21)13(9-19(15)24)12-26-5-7-27(8-6-26)14-3-4-18(23)17(22)10-14/h3-4,9-11H,2,5-8,12H2,1H3,(H,25,28).
What are the key properties of 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide?
5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide has a molecular weight of 492.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide is sourced from PubChem (CID 122485944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).