1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine

C17H17ClFN3O4S — CID 8746594

IUPAC1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H17ClFN3O4S/c18-14-4-3-5-15(19)13(14)12-20-8-10-21(11-9-20)27(25,26)17-7-2-1-6-16(17)22(23)24/h1-7H,8-12H2
InChIKeyNIAMXVOOFNJKDT-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.89
Rot. Bonds5

About 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine

1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine (PubChem CID 8746594) has the molecular formula C17H17ClFN3O4S and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine.

Molecular Properties

Compound Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
PubChem CID8746594
Molecular FormulaC17H17ClFN3O4S
Molecular Weight413.86 g/mol
Exact Mass413.06
IUPAC Name1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1
InChIInChI=1S/C17H17ClFN3O4S/c18-14-4-3-5-15(19)13(14)12-20-8-10-21(11-9-20)27(25,26)17-7-2-1-6-16(17)22(23)24/h1-7H,8-12H2
InChIKeyNIAMXVOOFNJKDT-UHFFFAOYSA-N
XLogP2.89
TPSA83.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-chloro-2-nitrophenyl)sulfonylpiperazine
CID 55565525
1-[(2-chloro-6-fluorophenyl)methyl]-4-(4-fluorophenyl)sulfonylpiperazine
CID 8747347
1-(4-chlorophenyl)sulfonyl-4-(2-nitrophenyl)sulfonylpiperazine
CID 1342939
4-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 51178795
1-[(5-methylfuran-2-yl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 17060368
N-(2-chlorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2086351
5-[4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl]sulfonylisoindole-1,3-dione
CID 56587283
N-(2-fluorophenyl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]acetamide
CID 2655894
1-[(E)-3-(4-chlorophenyl)prop-2-enyl]-4-(2-nitrophenyl)sulfonylpiperazine
CID 10905934
1-[(2-chloro-6-fluorophenyl)methyl]-4-[1-(difluoromethyl)-5-methylpyrazol-4-yl]sulfonylpiperazine
CID 19614577
1-[(2-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazin-1-ium
CID 7028127
1-[(2-chloro-6-fluorophenyl)methyl]-4-[(E)-2-phenylethenyl]sulfonylpiperazine
CID 8748784

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The IUPAC name of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine (CID 8746594) is 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine.
What is the SMILES notation for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The canonical SMILES for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine is O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCN(Cc2c(F)cccc2Cl)CC1.
What is the InChIKey of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
The InChIKey is NIAMXVOOFNJKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFN3O4S/c18-14-4-3-5-15(19)13(14)12-20-8-10-21(11-9-20)27(25,26)17-7-2-1-6-16(17)22(23)24/h1-7H,8-12H2.
What are the key properties of 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine?
1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine has a molecular weight of 413.86 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-fluorophenyl)methyl]-4-(2-nitrophenyl)sulfonylpiperazine is sourced from PubChem (CID 8746594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).