3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide

C27H28FN3O5S — CID 6616832

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C27H28FN3O5S/c1-2-19-3-7-22(8-4-19)29-27(32)21-6-9-23(28)26(16-21)37(33,34)31-13-11-30(12-14-31)17-20-5-10-24-25(15-20)36-18-35-24/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,29,32)
InChIKeyGIECIIYVFUSWAT-UHFFFAOYSA-N
MW525.60 g/mol
LogP3.88
Rot. Bonds7

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide (PubChem CID 6616832) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide
PubChem CID6616832
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide
SMILESCCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1
InChIInChI=1S/C27H28FN3O5S/c1-2-19-3-7-22(8-4-19)29-27(32)21-6-9-23(28)26(16-21)37(33,34)31-13-11-30(12-14-31)17-20-5-10-24-25(15-20)36-18-35-24/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,29,32)
InChIKeyGIECIIYVFUSWAT-UHFFFAOYSA-N
XLogP3.88
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-ethyl-N-(4-fluoro-3-morpholin-4-ylsulfonylphenyl)benzamide
CID 18158878
N-(1,3-benzodioxol-5-yl)-3-[(4-methylsulfonylpiperazin-1-yl)methyl]benzamide
CID 43921468
3-(4-ethylpiperazin-1-yl)sulfonyl-4-fluoro-N-(4-phenoxyphenyl)benzamide;hydrochloride
CID 126479373
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonylbenzoic acid
CID 110823542
ethyl 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 20938529
N-(4-acetylphenyl)-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 26665148
4-fluoro-N-(4-fluorophenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26594011
3-(tert-butylsulfamoyl)-N-(4-ethylphenyl)-4-fluorobenzamide
CID 25035469
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)sulfonylpiperazine
CID 1131734
methyl 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-5-chlorothiophene-2-carboxylate
CID 51052816
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-fluoro-3-methoxyphenyl)sulfonylpiperazine
CID 6491446
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-fluorophenyl)acetamide
CID 991070

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide (CID 6616832) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide is CCc1ccc(NC(=O)c2ccc(F)c(S(=O)(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)cc1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide?
The InChIKey is GIECIIYVFUSWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-2-19-3-7-22(8-4-19)29-27(32)21-6-9-23(28)26(16-21)37(33,34)31-13-11-30(12-14-31)17-20-5-10-24-25(15-20)36-18-35-24/h3-10,15-16H,2,11-14,17-18H2,1H3,(H,29,32).
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide has a molecular weight of 525.60 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]sulfonyl-N-(4-ethylphenyl)-4-fluorobenzamide is sourced from PubChem (CID 6616832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).