[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

C23H26FN3O4S — CID 55965043

IUPAC[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C23H26FN3O4S/c24-20-3-1-2-4-22(20)32-21-6-5-18(27(29)30)15-19(21)23(28)26-9-7-17(8-10-26)16-25-11-13-31-14-12-25/h1-6,15,17H,7-14,16H2
InChIKeyOKWRRKLHPPAWSN-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.07
Rot. Bonds6

About [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone

[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (PubChem CID 55965043) has the molecular formula C23H26FN3O4S and a molecular weight of 459.54 g/mol. Its IUPAC name is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
PubChem CID55965043
Molecular FormulaC23H26FN3O4S
Molecular Weight459.54 g/mol
Exact Mass459.16
IUPAC Name[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
SMILESO=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCC(CN2CCOCC2)CC1
InChIInChI=1S/C23H26FN3O4S/c24-20-3-1-2-4-22(20)32-21-6-5-18(27(29)30)15-19(21)23(28)26-9-7-17(8-10-26)16-25-11-13-31-14-12-25/h1-6,15,17H,7-14,16H2
InChIKeyOKWRRKLHPPAWSN-UHFFFAOYSA-N
XLogP4.07
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.07
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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Frequently Asked Questions

What is the IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone (CID 55965043) is [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is O=C(c1cc([N+](=O)[O-])ccc1Sc1ccccc1F)N1CCC(CN2CCOCC2)CC1.
What is the InChIKey of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
The InChIKey is OKWRRKLHPPAWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN3O4S/c24-20-3-1-2-4-22(20)32-21-6-5-18(27(29)30)15-19(21)23(28)26-9-7-17(8-10-26)16-25-11-13-31-14-12-25/h1-6,15,17H,7-14,16H2.
What are the key properties of [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone?
[2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone has a molecular weight of 459.54 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-fluorophenyl)sulfanyl-5-nitrophenyl]-[4-(morpholin-4-ylmethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 55965043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).