N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C25H25N3O5S — CID 41119310

IUPACN-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H25N3O5S/c1-17(25(29)28-13-12-18-4-2-3-5-22(18)28)26-19-6-8-20(9-7-19)27-34(30,31)21-10-11-23-24(16-21)33-15-14-32-23/h2-11,16-17,26-27H,12-15H2,1H3/t17-/m0/s1
InChIKeyQPXLDQLHYXICDK-KRWDZBQOSA-N
MW479.56 g/mol
LogP3.65
Rot. Bonds6

About N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 41119310) has the molecular formula C25H25N3O5S and a molecular weight of 479.56 g/mol. Its IUPAC name is N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID41119310
Molecular FormulaC25H25N3O5S
Molecular Weight479.56 g/mol
Exact Mass479.15
IUPAC NameN-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESC[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCc2ccccc21
InChIInChI=1S/C25H25N3O5S/c1-17(25(29)28-13-12-18-4-2-3-5-22(18)28)26-19-6-8-20(9-7-19)27-34(30,31)21-10-11-23-24(16-21)33-15-14-32-23/h2-11,16-17,26-27H,12-15H2,1H3/t17-/m0/s1
InChIKeyQPXLDQLHYXICDK-KRWDZBQOSA-N
XLogP3.65
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[4-[[(2R)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 41119311
N-[4-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 40927940
(2R)-2-(1,3-benzodioxol-5-ylamino)-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 7509416
N-[4-[[(2S)-1-(3,4-dihydro-2H-quinolin-1-yl)-1-oxopropan-2-yl]amino]phenyl]methanesulfonamide
CID 31268249
2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)anilino]-N-methyl-N-phenylpropanamide
CID 42911747
N-[1-(cyclopropanecarbonyl)-2,3-dihydroindol-5-yl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42388536
N-[4-[[1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-N-methylacetamide
CID 86861188
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfamoyl)-N-propyl-2,3-dihydroindole-1-carboxamide
CID 53059032
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
(2S)-1-(2,3-dihydroindol-1-yl)-2-(4-ethoxyanilino)propan-1-one
CID 8024233
1-(2,3-dihydroindol-1-yl)-2-(4-methoxy-3-methylanilino)propan-1-one
CID 87033332
N-[4-(dimethylaminocarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 9163812

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 41119310) is N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is C[C@H](Nc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)C(=O)N1CCc2ccccc21.
What is the InChIKey of N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QPXLDQLHYXICDK-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H25N3O5S/c1-17(25(29)28-13-12-18-4-2-3-5-22(18)28)26-19-6-8-20(9-7-19)27-34(30,31)21-10-11-23-24(16-21)33-15-14-32-23/h2-11,16-17,26-27H,12-15H2,1H3/t17-/m0/s1.
What are the key properties of N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 479.56 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(2S)-1-(2,3-dihydroindol-1-yl)-1-oxopropan-2-yl]amino]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 41119310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).