N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide

C21H25FN4O4S — CID 2914434

IUPACN'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN4O4S/c1-16-2-8-19(9-3-16)31(29,30)26-14-12-25(13-15-26)11-10-23-20(27)21(28)24-18-6-4-17(22)5-7-18/h2-9H,10-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyPLQOYYQRTJKQFH-UHFFFAOYSA-N
MW448.52 g/mol
LogP1.20
Rot. Bonds6

About N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide

N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide (PubChem CID 2914434) has the molecular formula C21H25FN4O4S and a molecular weight of 448.52 g/mol. Its IUPAC name is N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide.

Molecular Properties

Compound NameN'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
PubChem CID2914434
Molecular FormulaC21H25FN4O4S
Molecular Weight448.52 g/mol
Exact Mass448.16
IUPAC NameN'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN4O4S/c1-16-2-8-19(9-3-16)31(29,30)26-14-12-25(13-15-26)11-10-23-20(27)21(28)24-18-6-4-17(22)5-7-18/h2-9H,10-15H2,1H3,(H,23,27)(H,24,28)
InChIKeyPLQOYYQRTJKQFH-UHFFFAOYSA-N
XLogP1.20
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The IUPAC name of N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide (CID 2914434) is N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide.
What is the SMILES notation for N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The canonical SMILES for N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide is Cc1ccc(S(=O)(=O)N2CCN(CCNC(=O)C(=O)Nc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
The InChIKey is PLQOYYQRTJKQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN4O4S/c1-16-2-8-19(9-3-16)31(29,30)26-14-12-25(13-15-26)11-10-23-20(27)21(28)24-18-6-4-17(22)5-7-18/h2-9H,10-15H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide?
N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide has a molecular weight of 448.52 g/mol, XLogP of 1.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-fluorophenyl)-N-[2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethyl]oxamide is sourced from PubChem (CID 2914434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).