[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

C21H23FN4O6S — CID 25332031

IUPAC[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN4O6S/c22-16-2-1-3-18(14-16)33(30,31)25-8-6-24(7-9-25)21(27)19-15-17(26(28)29)4-5-20(19)23-10-12-32-13-11-23/h1-5,14-15H,6-13H2
InChIKeyYUNYBBPWXCOJHM-UHFFFAOYSA-N
MW478.50 g/mol
LogP1.72
Rot. Bonds5

About [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone

[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (PubChem CID 25332031) has the molecular formula C21H23FN4O6S and a molecular weight of 478.50 g/mol. Its IUPAC name is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
PubChem CID25332031
Molecular FormulaC21H23FN4O6S
Molecular Weight478.50 g/mol
Exact Mass478.13
IUPAC Name[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1
InChIInChI=1S/C21H23FN4O6S/c22-16-2-1-3-18(14-16)33(30,31)25-8-6-24(7-9-25)21(27)19-15-17(26(28)29)4-5-20(19)23-10-12-32-13-11-23/h1-5,14-15H,6-13H2
InChIKeyYUNYBBPWXCOJHM-UHFFFAOYSA-N
XLogP1.72
TPSA113.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.50
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The IUPAC name of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone (CID 25332031) is [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The canonical SMILES for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is O=C(c1cc([N+](=O)[O-])ccc1N1CCOCC1)N1CCN(S(=O)(=O)c2cccc(F)c2)CC1.
What is the InChIKey of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
The InChIKey is YUNYBBPWXCOJHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O6S/c22-16-2-1-3-18(14-16)33(30,31)25-8-6-24(7-9-25)21(27)19-15-17(26(28)29)4-5-20(19)23-10-12-32-13-11-23/h1-5,14-15H,6-13H2.
What are the key properties of [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone?
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone has a molecular weight of 478.50 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-(2-morpholin-4-yl-5-nitrophenyl)methanone is sourced from PubChem (CID 25332031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).