5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide

C13H12BrNO4S2 — CID 51169116

IUPAC5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1COc2ccccc2O1)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c14-12-5-6-13(20-12)21(16,17)15-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9,15H,7-8H2
InChIKeyHJDMBOCVIYCDNL-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.63
Rot. Bonds4

About 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide

5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide (PubChem CID 51169116) has the molecular formula C13H12BrNO4S2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide
PubChem CID51169116
Molecular FormulaC13H12BrNO4S2
Molecular Weight390.28 g/mol
Exact Mass388.94
IUPAC Name5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide
SMILESO=S(=O)(NCC1COc2ccccc2O1)c1ccc(Br)s1
InChIInChI=1S/C13H12BrNO4S2/c14-12-5-6-13(20-12)21(16,17)15-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9,15H,7-8H2
InChIKeyHJDMBOCVIYCDNL-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(benzenesulfonyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]thiophene-2-sulfonamide
CID 6976202
N-[[5-(2,3-dihydro-1,4-benzodioxin-3-ylmethylsulfamoyl)thiophen-2-yl]methyl]acetamide
CID 47006141
N-[[5-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]thiophen-2-yl]methyl]acetamide
CID 39793291
6-bromo-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-sulfonamide
CID 94870936
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-ethylbenzenesulfonamide
CID 51182528
ethane;(3S)-3-[(sulfamoylamino)methyl]-2,3-dihydro-1,4-benzodioxine
CID 91396275
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,4-dimethylbenzenesulfonamide
CID 51169107
5-bromo-N-[(3R)-3,4-dihydro-2H-chromen-3-yl]thiophene-2-sulfonamide
CID 94064800
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide
CID 6931804
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-fluoro-3-methylbenzenesulfonamide
CID 99645862
3-chloro-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)propane-1-sulfonamide
CID 61250075
methyl 3-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylsulfamoyl]benzoate
CID 31758735

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide?
The IUPAC name of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide (CID 51169116) is 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide.
What is the SMILES notation for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide?
The canonical SMILES for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide is O=S(=O)(NCC1COc2ccccc2O1)c1ccc(Br)s1.
What is the InChIKey of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide?
The InChIKey is HJDMBOCVIYCDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO4S2/c14-12-5-6-13(20-12)21(16,17)15-7-9-8-18-10-3-1-2-4-11(10)19-9/h1-6,9,15H,7-8H2.
What are the key properties of 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide?
5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide has a molecular weight of 390.28 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)thiophene-2-sulfonamide is sourced from PubChem (CID 51169116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).