N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C34H33F4N5O6S — CID 68523833

IUPACN-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C34H33F4N5O6S/c1-22(16-33(44)43-14-12-42(13-15-43)20-23-2-9-30-31(17-23)48-21-47-30)40-25-5-10-29(28(35)18-25)49-32-11-6-26(19-39-32)41-50(45,46)27-7-3-24(4-8-27)34(36,37)38/h2-11,17-19,22,40-41H,12-16,20-21H2,1H3
InChIKeyWSORRSWMRZRFNZ-UHFFFAOYSA-N
MW715.73 g/mol
LogP6.10
Rot. Bonds11

About N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 68523833) has the molecular formula C34H33F4N5O6S and a molecular weight of 715.73 g/mol. Its IUPAC name is N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID68523833
Molecular FormulaC34H33F4N5O6S
Molecular Weight715.73 g/mol
Exact Mass715.21
IUPAC NameN-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1
InChIInChI=1S/C34H33F4N5O6S/c1-22(16-33(44)43-14-12-42(13-15-43)20-23-2-9-30-31(17-23)48-21-47-30)40-25-5-10-29(28(35)18-25)49-32-11-6-26(19-39-32)41-50(45,46)27-7-3-24(4-8-27)34(36,37)38/h2-11,17-19,22,40-41H,12-16,20-21H2,1H3
InChIKeyWSORRSWMRZRFNZ-UHFFFAOYSA-N
XLogP6.10
TPSA122.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.73
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 68523833) is N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is CC(CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1)Nc1ccc(Oc2ccc(NS(=O)(=O)c3ccc(C(F)(F)F)cc3)cn2)c(F)c1.
What is the InChIKey of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is WSORRSWMRZRFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F4N5O6S/c1-22(16-33(44)43-14-12-42(13-15-43)20-23-2-9-30-31(17-23)48-21-47-30)40-25-5-10-29(28(35)18-25)49-32-11-6-26(19-39-32)41-50(45,46)27-7-3-24(4-8-27)34(36,37)38/h2-11,17-19,22,40-41H,12-16,20-21H2,1H3.
What are the key properties of N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 715.73 g/mol, XLogP of 6.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 68523833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).