(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

C18H17ClFN3O5S — CID 38118385

IUPAC(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H17ClFN3O5S/c1-12-5-6-13(23(25)26)11-16(12)29(27,28)22-9-7-21(8-10-22)18(24)17-14(19)3-2-4-15(17)20/h2-6,11H,7-10H2,1H3
InChIKeyVJGZHBASAOPCBY-UHFFFAOYSA-N
MW441.87 g/mol
LogP2.84
Rot. Bonds4

About (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (PubChem CID 38118385) has the molecular formula C18H17ClFN3O5S and a molecular weight of 441.87 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
PubChem CID38118385
Molecular FormulaC18H17ClFN3O5S
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1
InChIInChI=1S/C18H17ClFN3O5S/c1-12-5-6-13(23(25)26)11-16(12)29(27,28)22-9-7-21(8-10-22)18(24)17-14(19)3-2-4-15(17)20/h2-6,11H,7-10H2,1H3
InChIKeyVJGZHBASAOPCBY-UHFFFAOYSA-N
XLogP2.84
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.87
LogP ≤ 52.84
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

2-(2-fluorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26203624
(2-bromophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868378
(5-bromo-2-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26868360
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 38117950
2-(2-chlorophenyl)sulfanyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55884339
3-(3-chlorophenyl)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 78780077
[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]-(3-phenoxyphenyl)methanone
CID 26868415
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-1-(2-methyl-5-nitrophenyl)sulfonylpiperidine-4-carboxamide
CID 31181703
(2-chloro-6-fluorophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38167847
[(1R,2R)-2-methylcyclopropyl]-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 9496351
3-methyl-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]but-2-en-1-one
CID 9496361
2-(3-chlorophenoxy)-1-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868336

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone (CID 38118385) is (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(C(=O)c2c(F)cccc2Cl)CC1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
The InChIKey is VJGZHBASAOPCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O5S/c1-12-5-6-13(23(25)26)11-16(12)29(27,28)22-9-7-21(8-10-22)18(24)17-14(19)3-2-4-15(17)20/h2-6,11H,7-10H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone has a molecular weight of 441.87 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-(2-methyl-5-nitrophenyl)sulfonylpiperazin-1-yl]methanone is sourced from PubChem (CID 38118385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).