4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine

C20H22ClFN3O3S- — CID 163867303

IUPAC4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine
SMILESCC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)[O-])cc2)C(C)C1
InChIInChI=1S/C20H23ClFN3O3S/c1-13-12-24(14(2)16-5-8-18(21)19(22)11-16)9-10-25(13)20(26)15-3-6-17(7-4-15)23-29(27)28/h3-8,11,13-14,23H,9-10,12H2,1-2H3,(H,27,28)/p-1
InChIKeyQZDORFKJJVILSL-UHFFFAOYSA-M
MW438.93 g/mol
LogP3.59
Rot. Bonds5

About 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine

4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine (PubChem CID 163867303) has the molecular formula C20H22ClFN3O3S- and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine.

Molecular Properties

Compound Name4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine
PubChem CID163867303
Molecular FormulaC20H22ClFN3O3S-
Molecular Weight438.93 g/mol
Exact Mass438.11
IUPAC Name4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine
SMILESCC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)[O-])cc2)C(C)C1
InChIInChI=1S/C20H23ClFN3O3S/c1-13-12-24(14(2)16-5-8-18(21)19(22)11-16)9-10-25(13)20(26)15-3-6-17(7-4-15)23-29(27)28/h3-8,11,13-14,23H,9-10,12H2,1-2H3,(H,27,28)/p-1
InChIKeyQZDORFKJJVILSL-UHFFFAOYSA-M
XLogP3.59
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methylpiperazine-1-carbonyl]phenyl]quinoline-8-sulfonamide
CID 76527192
4-[1-(3-cyclohepta-1,4,6-trien-1-yl-4,5-difluorophenyl)ethyl]-2-methyl-1-[4-(sulfinoamino)benzoyl]piperazine
CID 163864706
(3-chloro-4-fluorophenyl)-[(2R)-4-[(2S)-2-hydroxypropyl]-2-methylpiperazin-1-yl]methanone
CID 100627126
(2S,5R)-4-[1-(4-cyano-3-fluorophenyl)ethyl]-2,5-dimethylpiperazine-1-carboxylic acid
CID 146466239
1-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171166411
2-(4-chloro-3-fluorophenyl)-2-(3,4-dimethylpiperazin-1-yl)ethanamine
CID 63605224
1-[2-chloro-4-(sulfinoamino)benzoyl]-2-methyl-4-[(2,4,6-trifluorophenyl)methyl]piperazine
CID 163618073
(2S,5R)-4-(3-chloro-4-fluorobenzoyl)-2,5-dimethylpiperazine-1-carboxylic acid
CID 170433444
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3,4-dichlorophenyl)-2-methylpiperazine-1-carboxamide
CID 5136438
4-[1-(6-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-N-(3-fluorophenyl)-2-methylpiperazine-1-carboxamide
CID 42714450
N-[(1R)-1-(4-chloro-3-fluorophenyl)ethyl]hydroxylamine
CID 130054500
tert-butyl (2S,5R)-4-[(4-chloro-3-fluorophenyl)-(3,3-difluorocyclobutyl)methyl]-2,5-dimethylpiperazine-1-carboxylate
CID 170445595

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine?
The IUPAC name of 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine (CID 163867303) is 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine.
What is the SMILES notation for 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine?
The canonical SMILES for 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine is CC(c1ccc(Cl)c(F)c1)N1CCN(C(=O)c2ccc(NS(=O)[O-])cc2)C(C)C1.
What is the InChIKey of 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine?
The InChIKey is QZDORFKJJVILSL-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H23ClFN3O3S/c1-13-12-24(14(2)16-5-8-18(21)19(22)11-16)9-10-25(13)20(26)15-3-6-17(7-4-15)23-29(27)28/h3-8,11,13-14,23H,9-10,12H2,1-2H3,(H,27,28)/p-1.
What are the key properties of 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine?
4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine has a molecular weight of 438.93 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-chloro-3-fluorophenyl)ethyl]-2-methyl-1-[4-(sulfinatoamino)benzoyl]piperazine is sourced from PubChem (CID 163867303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).