2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C23H21IN2O5S — CID 100575992

IUPAC2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H21IN2O5S/c24-17-10-12-18(13-11-17)26(32(28,29)20-6-2-1-3-7-20)15-23(27)25-14-19-16-30-21-8-4-5-9-22(21)31-19/h1-13,19H,14-16H2,(H,25,27)/t19-/m1/s1
InChIKeyDMHQUWDNCGBQIN-LJQANCHMSA-N
MW564.40 g/mol
LogP3.44
Rot. Bonds7

About 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 100575992) has the molecular formula C23H21IN2O5S and a molecular weight of 564.40 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID100575992
Molecular FormulaC23H21IN2O5S
Molecular Weight564.40 g/mol
Exact Mass564.02
IUPAC Name2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESO=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C23H21IN2O5S/c24-17-10-12-18(13-11-17)26(32(28,29)20-6-2-1-3-7-20)15-23(27)25-14-19-16-30-21-8-4-5-9-22(21)31-19/h1-13,19H,14-16H2,(H,25,27)/t19-/m1/s1
InChIKeyDMHQUWDNCGBQIN-LJQANCHMSA-N
XLogP3.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.40
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[N-(benzenesulfonyl)-4-chloroanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074018
2-[N-(benzenesulfonyl)-3,4-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574085
2-[N-(benzenesulfonyl)-4-methoxyanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076823
2-[N-(benzenesulfonyl)-3,4-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250313
2-[N-(benzenesulfonyl)-3,5-dichloroanilino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250297
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100576422
2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071766
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125072567
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1303995
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 125071390
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073573

Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 100575992) is 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is O=C(CN(c1ccc(I)cc1)S(=O)(=O)c1ccccc1)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is DMHQUWDNCGBQIN-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21IN2O5S/c24-17-10-12-18(13-11-17)26(32(28,29)20-6-2-1-3-7-20)15-23(27)25-14-19-16-30-21-8-4-5-9-22(21)31-19/h1-13,19H,14-16H2,(H,25,27)/t19-/m1/s1.
What are the key properties of 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 564.40 g/mol, XLogP of 3.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-iodoanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 100575992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).