5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide

C20H22Cl2FN3OS — CID 145131842

IUPAC5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
SMILESCCSNC(=O)c1cc(Cl)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C20H22Cl2FN3OS/c1-2-28-24-20(27)17-12-18(22)14(11-19(17)23)13-25-7-9-26(10-8-25)16-5-3-15(21)4-6-16/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27)
InChIKeyMTAOULPDCCCVFI-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.85
Rot. Bonds6

About 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide

5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide (PubChem CID 145131842) has the molecular formula C20H22Cl2FN3OS and a molecular weight of 442.39 g/mol. Its IUPAC name is 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide.

Molecular Properties

Compound Name5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
PubChem CID145131842
Molecular FormulaC20H22Cl2FN3OS
Molecular Weight442.39 g/mol
Exact Mass441.08
IUPAC Name5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide
SMILESCCSNC(=O)c1cc(Cl)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1F
InChIInChI=1S/C20H22Cl2FN3OS/c1-2-28-24-20(27)17-12-18(22)14(11-19(17)23)13-25-7-9-26(10-8-25)16-5-3-15(21)4-6-16/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27)
InChIKeyMTAOULPDCCCVFI-UHFFFAOYSA-N
XLogP4.85
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-4-[[4-(3-chloro-4-fluorophenyl)piperazin-1-yl]methyl]-N-ethylsulfonyl-2-fluorobenzamide
CID 122485944
5-chloro-4-[[4-(2-chloro-4-fluoro-3-methylphenyl)piperazin-1-yl]methyl]-N-cyclopropylsulfonyl-2-fluorobenzamide
CID 137432431
2,5-dichloro-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]benzamide
CID 3971845
4-[[4-[3-chloro-4-(trifluoromethoxy)phenyl]piperazin-1-yl]methyl]-5-ethyl-2-fluoro-N-methylsulfonylbenzamide
CID 122485888
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-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine
CID 764693
2-chloro-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl]-4-fluorobenzamide
CID 42266962
5-chloro-2-fluoro-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 26709129
5-chloro-2-fluoro-N-[2-(4-phenylpiperazin-1-yl)ethyl]benzamide
CID 38756062
2-chloro-N-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]-4-fluorobenzamide
CID 42273465
2-(2,4-dichlorophenoxy)-N-[4-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]phenyl]propanamide
CID 4237560

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide?
The IUPAC name of 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide (CID 145131842) is 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide.
What is the SMILES notation for 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide?
The canonical SMILES for 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide is CCSNC(=O)c1cc(Cl)c(CN2CCN(c3ccc(Cl)cc3)CC2)cc1F.
What is the InChIKey of 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide?
The InChIKey is MTAOULPDCCCVFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2FN3OS/c1-2-28-24-20(27)17-12-18(22)14(11-19(17)23)13-25-7-9-26(10-8-25)16-5-3-15(21)4-6-16/h3-6,11-12H,2,7-10,13H2,1H3,(H,24,27).
What are the key properties of 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide?
5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide has a molecular weight of 442.39 g/mol, XLogP of 4.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-N-ethylsulfanyl-2-fluorobenzamide is sourced from PubChem (CID 145131842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).