N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

C25H24FN3O5S — CID 4879686

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H24FN3O5S/c26-20-5-7-21(8-6-20)28-10-12-29(13-11-28)35(31,32)22-3-1-2-19(15-22)25(30)27-16-18-4-9-23-24(14-18)34-17-33-23/h1-9,14-15H,10-13,16-17H2,(H,27,30)
InChIKeyQNXPRJOGSSPXGM-UHFFFAOYSA-N
MW497.55 g/mol
LogP3.00
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (PubChem CID 4879686) has the molecular formula C25H24FN3O5S and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
PubChem CID4879686
Molecular FormulaC25H24FN3O5S
Molecular Weight497.55 g/mol
Exact Mass497.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C25H24FN3O5S/c26-20-5-7-21(8-6-20)28-10-12-29(13-11-28)35(31,32)22-3-1-2-19(15-22)25(30)27-16-18-4-9-23-24(14-18)34-17-33-23/h1-9,14-15H,10-13,16-17H2,(H,27,30)
InChIKeyQNXPRJOGSSPXGM-UHFFFAOYSA-N
XLogP3.00
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 51156302
3-morpholin-4-ylsulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 50944620
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(3-phenylpropyl)benzamide
CID 27647131
3-(4-methylpiperazin-1-yl)sulfonyl-N-[(4-morpholin-4-ylphenyl)methyl]benzamide
CID 50946670
N-[(4-morpholin-4-ylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 50946109
3-morpholin-4-ylsulfonyl-N-[(4-piperidin-1-ylphenyl)methyl]benzamide
CID 99258291
N-[2-(dimethylamino)-3-methylbutyl]-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 43074877
N-(1,3-benzodioxol-5-ylmethyl)-3-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 46385972
N-(1,3-benzodioxol-5-ylmethyl)-3-(diethylsulfamoyl)benzamide
CID 2082413
N'-(1,3-benzodioxol-5-ylmethyl)-N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]oxamide
CID 42390491
N-(3-ethylphenyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide
CID 42965111
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]acetamide
CID 2479284

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide (CID 4879686) is N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is O=C(NCc1ccc2c(c1)OCO2)c1cccc(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
The InChIKey is QNXPRJOGSSPXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN3O5S/c26-20-5-7-21(8-6-20)28-10-12-29(13-11-28)35(31,32)22-3-1-2-19(15-22)25(30)27-16-18-4-9-23-24(14-18)34-17-33-23/h1-9,14-15H,10-13,16-17H2,(H,27,30).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide has a molecular weight of 497.55 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonylbenzamide is sourced from PubChem (CID 4879686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).