N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C23H29N3O5S — CID 30578528

IUPACN-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCOCC3)ccc21
InChIInChI=1S/C23H29N3O5S/c1-25-7-6-18-14-17(2-4-20(18)25)21(26-8-10-29-11-9-26)16-24-32(27,28)19-3-5-22-23(15-19)31-13-12-30-22/h2-5,14-15,21,24H,6-13,16H2,1H3/t21-/m0/s1
InChIKeyCTHPNEMRYXYLPP-NRFANRHFSA-N
MW459.57 g/mol
LogP1.80
Rot. Bonds6

About N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 30578528) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID30578528
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC NameN-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN1CCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCOCC3)ccc21
InChIInChI=1S/C23H29N3O5S/c1-25-7-6-18-14-17(2-4-20(18)25)21(26-8-10-29-11-9-26)16-24-32(27,28)19-3-5-22-23(15-19)31-13-12-30-22/h2-5,14-15,21,24H,6-13,16H2,1H3/t21-/m0/s1
InChIKeyCTHPNEMRYXYLPP-NRFANRHFSA-N
XLogP1.80
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578479
2,5-difluoro-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 16907692
N-[2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 43957097
4-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 16907906
4-fluoro-3-methyl-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 16907640
N-[2-hydroxy-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 90582457
N-[2-(1,3-benzodioxol-5-yl)-2-morpholin-4-ylethyl]-4-propan-2-ylbenzenesulfonamide;hydrochloride
CID 52985984
4-fluoro-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-piperidin-1-ylethyl]benzenesulfonamide
CID 40828975
2,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzenesulfonamide
CID 30578468
3,4-dimethoxy-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzenesulfonamide
CID 40828884
4-methoxy-N-[2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16907810
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 30578528) is N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN1CCc2cc([C@H](CNS(=O)(=O)c3ccc4c(c3)OCCO4)N3CCOCC3)ccc21.
What is the InChIKey of N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is CTHPNEMRYXYLPP-NRFANRHFSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-25-7-6-18-14-17(2-4-20(18)25)21(26-8-10-29-11-9-26)16-24-32(27,28)19-3-5-22-23(15-19)31-13-12-30-22/h2-5,14-15,21,24H,6-13,16H2,1H3/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 459.57 g/mol, XLogP of 1.80, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 30578528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).