3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide

C25H26FN3O4S — CID 4855690

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1
InChIInChI=1S/C25H26FN3O4S/c1-33-23-6-2-4-19(16-23)18-27-25(30)20-5-3-7-24(17-20)34(31,32)29-14-12-28(13-15-29)22-10-8-21(26)9-11-22/h2-11,16-17H,12-15,18H2,1H3,(H,27,30)
InChIKeyHQKQITUIEIWVJM-UHFFFAOYSA-N
MW483.57 g/mol
LogP3.28
Rot. Bonds7

About 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide

3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide (PubChem CID 4855690) has the molecular formula C25H26FN3O4S and a molecular weight of 483.57 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide
PubChem CID4855690
Molecular FormulaC25H26FN3O4S
Molecular Weight483.57 g/mol
Exact Mass483.16
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide
SMILESCOc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1
InChIInChI=1S/C25H26FN3O4S/c1-33-23-6-2-4-19(16-23)18-27-25(30)20-5-3-7-24(17-20)34(31,32)29-14-12-28(13-15-29)22-10-8-21(26)9-11-22/h2-11,16-17H,12-15,18H2,1H3,(H,27,30)
InChIKeyHQKQITUIEIWVJM-UHFFFAOYSA-N
XLogP3.28
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide (CID 4855690) is 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide is COc1cccc(CNC(=O)c2cccc(S(=O)(=O)N3CCN(c4ccc(F)cc4)CC3)c2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide?
The InChIKey is HQKQITUIEIWVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN3O4S/c1-33-23-6-2-4-19(16-23)18-27-25(30)20-5-3-7-24(17-20)34(31,32)29-14-12-28(13-15-29)22-10-8-21(26)9-11-22/h2-11,16-17H,12-15,18H2,1H3,(H,27,30).
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide?
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide has a molecular weight of 483.57 g/mol, XLogP of 3.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-[(3-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 4855690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).