N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C24H22N2O4S — CID 40862796

IUPACN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N2O4S/c27-31(28,18-10-11-23-24(14-18)30-13-12-29-23)26-16-20(17-6-2-1-3-7-17)21-15-25-22-9-5-4-8-19(21)22/h1-11,14-15,20,25-26H,12-13,16H2/t20-/m0/s1
InChIKeyHLZJJNYMLZBNKH-FQEVSTJZSA-N
MW434.52 g/mol
LogP4.05
Rot. Bonds6

About N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 40862796) has the molecular formula C24H22N2O4S and a molecular weight of 434.52 g/mol. Its IUPAC name is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID40862796
Molecular FormulaC24H22N2O4S
Molecular Weight434.52 g/mol
Exact Mass434.13
IUPAC NameN-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N2O4S/c27-31(28,18-10-11-23-24(14-18)30-13-12-29-23)26-16-20(17-6-2-1-3-7-17)21-15-25-22-9-5-4-8-19(21)22/h1-11,14-15,20,25-26H,12-13,16H2/t20-/m0/s1
InChIKeyHLZJJNYMLZBNKH-FQEVSTJZSA-N
XLogP4.05
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide with MolForge

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Related Compounds

N-[2-(1H-indol-3-yl)-2-phenylethyl]-4-methylbenzenesulfonamide
CID 42994892
N-[2-(1H-indol-3-yl)-2-phenylethyl]-3,4-dimethoxybenzenesulfonamide
CID 43001237
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-(1H-indol-3-yl)propanoic acid
CID 2109238
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)propanoic acid
CID 42656837
N-[(2S)-2-phenyl-2-pyrrolidin-1-ylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 42344578
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]acetamide
CID 41170413
N-[4-[[2-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)ethyl]sulfamoyl]phenyl]acetamide
CID 42994767
[(2R)-2-(1,3-benzodioxol-5-yl)-2-(1H-indol-3-yl)ethyl]azanium
CID 8022812
N-[2-(1H-indol-3-yl)-2-(4-methylphenyl)ethyl]methanesulfonamide
CID 110293010
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 55435875
N-(5-hydroxy-3-phenylpentyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 121112316
4-N-[(2S)-2-(1H-indol-3-yl)-2-thiophen-2-ylethyl]benzene-1,4-disulfonamide
CID 40818667

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 40862796) is N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(NC[C@@H](c1ccccc1)c1c[nH]c2ccccc12)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is HLZJJNYMLZBNKH-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22N2O4S/c27-31(28,18-10-11-23-24(14-18)30-13-12-29-23)26-16-20(17-6-2-1-3-7-17)21-15-25-22-9-5-4-8-19(21)22/h1-11,14-15,20,25-26H,12-13,16H2/t20-/m0/s1.
What are the key properties of N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 434.52 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1H-indol-3-yl)-2-phenylethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 40862796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).