[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

C18H17ClFN3O5S — CID 55771389

IUPAC[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN3O5S/c1-12-16(20)10-13(11-17(12)23(25)26)18(24)21-6-8-22(9-7-21)29(27,28)15-4-2-14(19)3-5-15/h2-5,10-11H,6-9H2,1H3
InChIKeyPGPGOSJXJSMCQD-UHFFFAOYSA-N
MW441.87 g/mol
LogP2.84
Rot. Bonds4

About [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone

[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (PubChem CID 55771389) has the molecular formula C18H17ClFN3O5S and a molecular weight of 441.87 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
PubChem CID55771389
Molecular FormulaC18H17ClFN3O5S
Molecular Weight441.87 g/mol
Exact Mass441.06
IUPAC Name[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
SMILESCc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17ClFN3O5S/c1-12-16(20)10-13(11-17(12)23(25)26)18(24)21-6-8-22(9-7-21)29(27,28)15-4-2-14(19)3-5-15/h2-5,10-11H,6-9H2,1H3
InChIKeyPGPGOSJXJSMCQD-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

[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55770760
[4-(3-bromophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone
CID 55771240
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 2671108
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
(4-amino-3-nitrophenyl)-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 38665066
[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-(4-chloro-3-nitrophenyl)methanone
CID 4813322
(4-chloro-3-nitrophenyl)-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 26203926
(3,4-dichlorophenyl)-[1-(3-fluoro-4-methyl-5-nitrobenzoyl)piperidin-4-yl]methanone
CID 55951531
(3,5-dichlorophenyl)-[4-(4-methoxy-3-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 27785808
[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-[4-(dimethylamino)-3-nitrophenyl]methanone
CID 36723759
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]methanone
CID 26867766
[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 8925286

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The IUPAC name of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone (CID 55771389) is [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is Cc1c(F)cc(C(=O)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
The InChIKey is PGPGOSJXJSMCQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFN3O5S/c1-12-16(20)10-13(11-17(12)23(25)26)18(24)21-6-8-22(9-7-21)29(27,28)15-4-2-14(19)3-5-15/h2-5,10-11H,6-9H2,1H3.
What are the key properties of [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone?
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)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 [4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(3-fluoro-4-methyl-5-nitrophenyl)methanone is sourced from PubChem (CID 55771389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).