[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C22H25FN4O6S — CID 44580305

IUPAC[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C22H25FN4O6S/c1-34(31,32)17-3-5-21(19(23)15-17)24-6-8-26(9-7-24)22(28)18-14-16(27(29)30)2-4-20(18)25-10-12-33-13-11-25/h2-5,14-15H,6-13H2,1H3
InChIKeyBMWORNCAWUYFMM-UHFFFAOYSA-N
MW492.53 g/mol
LogP1.94
Rot. Bonds5

About [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 44580305) has the molecular formula C22H25FN4O6S and a molecular weight of 492.53 g/mol. Its IUPAC name is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID44580305
Molecular FormulaC22H25FN4O6S
Molecular Weight492.53 g/mol
Exact Mass492.15
IUPAC Name[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1
InChIInChI=1S/C22H25FN4O6S/c1-34(31,32)17-3-5-21(19(23)15-17)24-6-8-26(9-7-24)22(28)18-14-16(27(29)30)2-4-20(18)25-10-12-33-13-11-25/h2-5,14-15H,6-13H2,1H3
InChIKeyBMWORNCAWUYFMM-UHFFFAOYSA-N
XLogP1.94
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.53
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethanone, 1-[3-fluoro-4-[4-[2-(4-morpholinyl)-5-nitrobenzoyl]-1-piperazinyl]phenyl]-
CID 11396919
(2-Morpholino-5-nitrophenyl)(4-(3-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 29297108
(2-Morpholino-5-nitrophenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580262
(4-(4-(Methylsulfonyl)phenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580303
3-Fluoro-4-(4-(2-morpholino-5-nitrobenzoyl)piperazin-1-yl)benzonitrile
CID 44580304
(4-(2-Fluoro-4-(trifluoromethyl)phenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580340
(4-(3-Fluoro-4-(trifluoromethyl)phenyl)piperazin-1-yl)(2-morpholino-5-nitrophenyl)methanone
CID 44580341
(5-(Methylsulfonyl)-2-morpholinophenyl)(4-(4-(trifluoromethyl)phenyl)piperazin-1-yl)methanone
CID 44580384
(4-(2-Fluoro-4-(methylsulfonyl)phenyl)piperazin-1-yl)(5-(methylsulfonyl)-2-(piperidin-1-yl)phenyl)methanone
CID 44580471
1-(3-Fluoro-4-(4-(5-(methylsulfonyl)-2-morpholinobenzoyl)piperazin-1-yl)phenyl)ethanone
CID 44580553
N-[(4-methylsulfanylphenyl)methyl]-2-morpholin-4-yl-5-nitrobenzamide
CID 141753612
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 24980204

Frequently Asked Questions

What is the IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 44580305) is [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is CS(=O)(=O)c1ccc(N2CCN(C(=O)c3cc([N+](=O)[O-])ccc3N3CCOCC3)CC2)c(F)c1.
What is the InChIKey of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is BMWORNCAWUYFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O6S/c1-34(31,32)17-3-5-21(19(23)15-17)24-6-8-26(9-7-24)22(28)18-14-16(27(29)30)2-4-20(18)25-10-12-33-13-11-25/h2-5,14-15H,6-13H2,1H3.
What are the key properties of [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 492.53 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-fluoro-4-methylsulfonylphenyl)piperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 44580305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).