N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

C14H14BrNO4S2 — CID 9302463

IUPACN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14BrNO4S2/c1-16(9-10-2-5-14(15)21-10)22(17,18)11-3-4-12-13(8-11)20-7-6-19-12/h2-5,8H,6-7,9H2,1H3
InChIKeyQTMIXCGOULHDNS-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.10
Rot. Bonds4

About N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide

N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (PubChem CID 9302463) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
PubChem CID9302463
Molecular FormulaC14H14BrNO4S2
Molecular Weight404.31 g/mol
Exact Mass402.95
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
SMILESCN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C14H14BrNO4S2/c1-16(9-10-2-5-14(15)21-10)22(17,18)11-3-4-12-13(8-11)20-7-6-19-12/h2-5,8H,6-7,9H2,1H3
InChIKeyQTMIXCGOULHDNS-UHFFFAOYSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide 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

N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 846883
N-(2-hydroxypropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 55060783
N-[(5-bromothiophen-2-yl)methyl]-4-methoxy-N,3,5-trimethylbenzenesulfonamide
CID 112823029
N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 110718209
2-[2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl(methyl)amino]acetic acid
CID 2893755
N,N-diethyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 2866313
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-ethyl-N-methylbenzenesulfonamide
CID 18191917
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 79645778
N-[(5-bromothiophen-2-yl)methyl]-2,6-difluoro-N-methylbenzenesulfonamide
CID 9302486
N-[(5-bromothiophen-2-yl)methyl]-N-methylthiophene-2-sulfonamide
CID 9302453
N-(3-amino-2,2-dimethylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide;hydrochloride
CID 119991645
N-[(2-fluorophenyl)methyl]-N-methyl-3,4-dihydro-2H-1,5-benzodioxepine-7-sulfonamide
CID 31391555

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide (CID 9302463) is N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is CN(Cc1ccc(Br)s1)S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
The InChIKey is QTMIXCGOULHDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c1-16(9-10-2-5-14(15)21-10)22(17,18)11-3-4-12-13(8-11)20-7-6-19-12/h2-5,8H,6-7,9H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide?
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide has a molecular weight of 404.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide is sourced from PubChem (CID 9302463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).