N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H12INO4S — CID 1102354

IUPACN-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(I)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12INO4S/c15-10-1-3-11(4-2-10)16-21(17,18)12-5-6-13-14(9-12)20-8-7-19-13/h1-6,9,16H,7-8H2
InChIKeyYWVHKJLCIGDAMC-UHFFFAOYSA-N
MW417.22 g/mol
LogP2.86
Rot. Bonds3

About N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 1102354) has the molecular formula C14H12INO4S and a molecular weight of 417.22 g/mol. Its IUPAC name is N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID1102354
Molecular FormulaC14H12INO4S
Molecular Weight417.22 g/mol
Exact Mass416.95
IUPAC NameN-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESO=S(=O)(Nc1ccc(I)cc1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H12INO4S/c15-10-1-3-11(4-2-10)16-21(17,18)12-5-6-13-14(9-12)20-8-7-19-13/h1-6,9,16H,7-8H2
InChIKeyYWVHKJLCIGDAMC-UHFFFAOYSA-N
XLogP2.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.22
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1334565
N-[4-(cyclopropylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112980041
N-(4-propan-2-ylphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2273106
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-benzodioxole-5-sulfonamide
CID 110776722
N-naphthalen-2-yl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846619
N-[4-[(2S)-butan-2-yl]phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 7940763
N-[4-(benzylamino)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 112981976
N-[4-(cyclopropanecarbonyl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110604226
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,3-dihydro-1-benzofuran-5-sulfonamide
CID 51177885
N-(6-amino-3-pyridinyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 60791769
N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110776965
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-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 1102354) is N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is O=S(=O)(Nc1ccc(I)cc1)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is YWVHKJLCIGDAMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12INO4S/c15-10-1-3-11(4-2-10)16-21(17,18)12-5-6-13-14(9-12)20-8-7-19-13/h1-6,9,16H,7-8H2.
What are the key properties of N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 417.22 g/mol, XLogP of 2.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 1102354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).