N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

C34H34F3N5O6S — CID 141234079

IUPACN-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ccc3c(c2)CCN3CC(O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H34F3N5O6S/c35-34(36,37)25-2-6-28(7-3-25)49(44,45)39-26-4-10-32(38-19-26)48-27-5-8-29-24(18-27)11-12-42(29)21-33(43)41-15-13-40(14-16-41)20-23-1-9-30-31(17-23)47-22-46-30/h1-10,17-19,33,39,43H,11-16,20-22H2
InChIKeyGDARSHYKDIOEIW-UHFFFAOYSA-N
MW697.74 g/mol
LogP4.92
Rot. Bonds10

About N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide

N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 141234079) has the molecular formula C34H34F3N5O6S and a molecular weight of 697.74 g/mol. Its IUPAC name is N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID141234079
Molecular FormulaC34H34F3N5O6S
Molecular Weight697.74 g/mol
Exact Mass697.22
IUPAC NameN-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESO=S(=O)(Nc1ccc(Oc2ccc3c(c2)CCN3CC(O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C34H34F3N5O6S/c35-34(36,37)25-2-6-28(7-3-25)49(44,45)39-26-4-10-32(38-19-26)48-27-5-8-29-24(18-27)11-12-42(29)21-33(43)41-15-13-40(14-16-41)20-23-1-9-30-31(17-23)47-22-46-30/h1-10,17-19,33,39,43H,11-16,20-22H2
InChIKeyGDARSHYKDIOEIW-UHFFFAOYSA-N
XLogP4.92
TPSA116.70 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500697.74
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide with MolForge

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Related Compounds

N-[6-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-1-methylindol-5-yl]oxy-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
CID 68500626
N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-ethylamino]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 11664664
N-[6-[4-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]phenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
CID 68522071
N-[6-[4-[[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-4-oxobutan-2-yl]amino]-2-fluorophenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
CID 68526035
3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 2333431
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]-4-methoxybenzenesulfonamide
CID 6724365
N-[6-[4-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperidine-1-carbonyl]piperidin-1-yl]phenoxy]-3-pyridinyl]-3,4-dichlorobenzenesulfonamide
CID 68525792
4-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethoxy]-N-cyclopentylbenzenesulfonamide
CID 45375240
(E)-1-[3-[(5-amino-2-pyridinyl)oxy]phenyl]-3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 68527527
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-ethoxybenzenesulfonamide
CID 94862956
benzamide;N-[6-[4-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-oxoethyl]-methylamino]-2-methylphenoxy]-3-pyridinyl]-4-(trifluoromethyl)benzamide
CID 158151521
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-4-fluorobenzenesulfonamide
CID 30143645

Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 141234079) is N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is O=S(=O)(Nc1ccc(Oc2ccc3c(c2)CCN3CC(O)N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is GDARSHYKDIOEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F3N5O6S/c35-34(36,37)25-2-6-28(7-3-25)49(44,45)39-26-4-10-32(38-19-26)48-27-5-8-29-24(18-27)11-12-42(29)21-33(43)41-15-13-40(14-16-41)20-23-1-9-30-31(17-23)47-22-46-30/h1-10,17-19,33,39,43H,11-16,20-22H2.
What are the key properties of N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 697.74 g/mol, XLogP of 4.92, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxyethyl]-2,3-dihydroindol-5-yl]oxy]-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 141234079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).