3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

C26H24F3N3O5S — CID 2333431

IUPAC3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24F3N3O5S/c27-26(28,29)20-4-2-5-21(15-20)30-38(34,35)22-6-1-3-19(14-22)25(33)32-11-9-31(10-12-32)16-18-7-8-23-24(13-18)37-17-36-23/h1-8,13-15,30H,9-12,16-17H2
InChIKeyZKTLRJIXLSOGMN-UHFFFAOYSA-N
MW547.56 g/mol
LogP4.19
Rot. Bonds6

About 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide

3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 2333431) has the molecular formula C26H24F3N3O5S and a molecular weight of 547.56 g/mol. Its IUPAC name is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID2333431
Molecular FormulaC26H24F3N3O5S
Molecular Weight547.56 g/mol
Exact Mass547.14
IUPAC Name3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESO=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H24F3N3O5S/c27-26(28,29)20-4-2-5-21(15-20)30-38(34,35)22-6-1-3-19(14-22)25(33)32-11-9-31(10-12-32)16-18-7-8-23-24(13-18)37-17-36-23/h1-8,13-15,30H,9-12,16-17H2
InChIKeyZKTLRJIXLSOGMN-UHFFFAOYSA-N
XLogP4.19
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.56
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1,3-benzodioxol-5-yl-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 17483209
3-(4-pyrimidin-2-ylpiperazine-1-carbonyl)-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2546755
[3,5-bis(trifluoromethyl)phenyl]-[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]methanone
CID 31362166
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504
1,3-benzodioxol-5-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26870263
N-(cyclopropylmethyl)-3-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]benzenesulfonamide
CID 37023245
5-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-methyl-N-(4-methylphenyl)benzenesulfonamide
CID 2231075
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-2-chlorophenyl]-4-methylbenzenesulfonamide
CID 43915886
(3-bromophenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329650
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071
3-(4-ethylpiperazine-1-carbonyl)-N-(3-methylphenyl)benzenesulfonamide
CID 9336389
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide (CID 2333431) is 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is O=C(c1cccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is ZKTLRJIXLSOGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O5S/c27-26(28,29)20-4-2-5-21(15-20)30-38(34,35)22-6-1-3-19(14-22)25(33)32-11-9-31(10-12-32)16-18-7-8-23-24(13-18)37-17-36-23/h1-8,13-15,30H,9-12,16-17H2.
What are the key properties of 3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide?
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 547.56 g/mol, XLogP of 4.19, 6 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)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 2333431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).