5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide

C13H13Br2NO2S2 — CID 63420338

IUPAC5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H13Br2NO2S2/c1-9-3-4-10(14)6-13(9)20(17,18)16(2)7-12-5-11(15)8-19-12/h3-6,8H,7H2,1-2H3
InChIKeyBMHBOHLBPUCOMA-UHFFFAOYSA-N
MW439.19 g/mol
LogP4.40
Rot. Bonds4

About 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide

5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide (PubChem CID 63420338) has the molecular formula C13H13Br2NO2S2 and a molecular weight of 439.19 g/mol. Its IUPAC name is 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
PubChem CID63420338
Molecular FormulaC13H13Br2NO2S2
Molecular Weight439.19 g/mol
Exact Mass436.88
IUPAC Name5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)N(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H13Br2NO2S2/c1-9-3-4-10(14)6-13(9)20(17,18)16(2)7-12-5-11(15)8-19-12/h3-6,8H,7H2,1-2H3
InChIKeyBMHBOHLBPUCOMA-UHFFFAOYSA-N
XLogP4.40
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.19
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-N,2-dimethyl-N-[(2-methylfuran-3-yl)methyl]benzenesulfonamide
CID 47387662
5-bromo-N-(2-hydroxypropyl)-N,2-dimethylbenzenesulfonamide
CID 62334094
4-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,3-dimethylbenzenesulfonamide
CID 63420380
5-amino-N-[(4-bromothiophen-2-yl)methyl]-2-fluoro-N,3-dimethylbenzenesulfonamide
CID 80628355
N-[(4-bromothiophen-2-yl)methyl]-N,5-dimethylthiophene-2-sulfonamide
CID 47318970
5-bromo-N-(2-hydroxy-2-methylpropyl)-N,2-dimethylbenzenesulfonamide
CID 79386697
N-[(4-bromothiophen-2-yl)methyl]-2-cyano-N-methylbenzenesulfonamide
CID 47318833
2-[(4-bromothiophen-2-yl)methyl-methylsulfamoyl]benzoic acid
CID 60951029
5-amino-N-[(4-bromothiophen-2-yl)methyl]-3-fluoro-N,2-dimethylbenzenesulfonamide
CID 79899809
N-[(4-bromothiophen-2-yl)methyl]-5-fluoro-2-(hydroxymethyl)-N-methylbenzenesulfonamide
CID 102919792
N-[(4-bromothiophen-2-yl)methyl]-N,3,5-trimethyl-1,2-oxazole-4-sulfonamide
CID 47318835
5-amino-N-[(4-bromophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61106294

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide (CID 63420338) is 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)N(C)Cc1cc(Br)cs1.
What is the InChIKey of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide?
The InChIKey is BMHBOHLBPUCOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Br2NO2S2/c1-9-3-4-10(14)6-13(9)20(17,18)16(2)7-12-5-11(15)8-19-12/h3-6,8H,7H2,1-2H3.
What are the key properties of 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide?
5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide has a molecular weight of 439.19 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(4-bromothiophen-2-yl)methyl]-N,2-dimethylbenzenesulfonamide is sourced from PubChem (CID 63420338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).