6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

C17H16BrNO6S — CID 94870936

IUPAC6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESO=S(=O)(NC[C@@H]1COc2ccccc2O1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H16BrNO6S/c18-12-7-15-16(23-6-5-22-15)8-17(12)26(20,21)19-9-11-10-24-13-3-1-2-4-14(13)25-11/h1-4,7-8,11,19H,5-6,9-10H2/t11-/m1/s1
InChIKeyKPEAULNOAVRSND-LLVKDONJSA-N
MW442.29 g/mol
LogP2.34
Rot. Bonds4

About 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide

6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (PubChem CID 94870936) has the molecular formula C17H16BrNO6S and a molecular weight of 442.29 g/mol. Its IUPAC name is 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.

Molecular Properties

Compound Name6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
PubChem CID94870936
Molecular FormulaC17H16BrNO6S
Molecular Weight442.29 g/mol
Exact Mass440.99
IUPAC Name6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
SMILESO=S(=O)(NC[C@@H]1COc2ccccc2O1)c1cc2c(cc1Br)OCCO2
InChIInChI=1S/C17H16BrNO6S/c18-12-7-15-16(23-6-5-22-15)8-17(12)26(20,21)19-9-11-10-24-13-3-1-2-4-14(13)25-11/h1-4,7-8,11,19H,5-6,9-10H2/t11-/m1/s1
InChIKeyKPEAULNOAVRSND-LLVKDONJSA-N
XLogP2.34
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.29
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide
CID 51169116
2-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-fluorobenzenesulfonamide
CID 134040418
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 51169117
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
1-acetyl-5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,3-dihydroindole-7-sulfonamide
CID 3625503
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(trifluoromethyl)benzenesulfonamide
CID 6976625
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethoxybenzenesulfonamide
CID 32940565
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methoxy-2-methyl-5-propan-2-ylbenzenesulfonamide
CID 100583918
5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide
CID 6976202

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The IUPAC name of 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide (CID 94870936) is 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide.
What is the SMILES notation for 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The canonical SMILES for 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is O=S(=O)(NC[C@@H]1COc2ccccc2O1)c1cc2c(cc1Br)OCCO2.
What is the InChIKey of 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
The InChIKey is KPEAULNOAVRSND-LLVKDONJSA-N. The full InChI is InChI=1S/C17H16BrNO6S/c18-12-7-15-16(23-6-5-22-15)8-17(12)26(20,21)19-9-11-10-24-13-3-1-2-4-14(13)25-11/h1-4,7-8,11,19H,5-6,9-10H2/t11-/m1/s1.
What are the key properties of 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide?
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide has a molecular weight of 442.29 g/mol, XLogP of 2.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide is sourced from PubChem (CID 94870936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).