[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

C18H18FN3O5S — CID 23876977

IUPAC[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18FN3O5S/c1-20-8-10-21(11-9-20)18(23)13-2-7-17(16(12-13)22(24)25)28(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyQSPMZUDJHWTGKW-UHFFFAOYSA-N
MW407.42 g/mol
LogP1.95
Rot. Bonds4

About [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone

[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23876977) has the molecular formula C18H18FN3O5S and a molecular weight of 407.42 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23876977
Molecular FormulaC18H18FN3O5S
Molecular Weight407.42 g/mol
Exact Mass407.10
IUPAC Name[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(F)cc3)c([N+](=O)[O-])c2)CC1
InChIInChI=1S/C18H18FN3O5S/c1-20-8-10-21(11-9-20)18(23)13-2-7-17(16(12-13)22(24)25)28(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3
InChIKeyQSPMZUDJHWTGKW-UHFFFAOYSA-N
XLogP1.95
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

azepan-1-yl-[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4068204
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
[4-(3-chlorophenyl)sulfonyl-3-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 4068060
(4-chloro-3-nitrophenyl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 4820494
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
[4-(dimethylamino)-3-nitrophenyl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 9081443
[4-(2-chlorophenyl)piperazin-1-yl]-[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]methanone
CID 4105634
[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]-piperidin-1-ylmethanone
CID 17431581
[4-(2-chlorophenyl)sulfonyl-3-nitrophenyl]-(4-phenylpiperazin-1-yl)methanone
CID 4068054
[4-(cyclopropylamino)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 9314973
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
[4-(furan-2-yl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 168527760

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone (CID 23876977) is [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ccc(S(=O)(=O)c3ccc(F)cc3)c([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is QSPMZUDJHWTGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O5S/c1-20-8-10-21(11-9-20)18(23)13-2-7-17(16(12-13)22(24)25)28(26,27)15-5-3-14(19)4-6-15/h2-7,12H,8-11H2,1H3.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone?
[4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 407.42 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23876977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).