2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide

C12H15Br2NO2S2 — CID 115698659

IUPAC2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC2CCCSC2)cc1Br
InChIInChI=1S/C12H15Br2NO2S2/c1-8-5-11(14)12(6-10(8)13)19(16,17)15-9-3-2-4-18-7-9/h5-6,9,15H,2-4,7H2,1H3
InChIKeyJTXCSGMXWNYKIP-UHFFFAOYSA-N
MW429.20 g/mol
LogP3.69
Rot. Bonds3

About 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide

2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide (PubChem CID 115698659) has the molecular formula C12H15Br2NO2S2 and a molecular weight of 429.20 g/mol. Its IUPAC name is 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
PubChem CID115698659
Molecular FormulaC12H15Br2NO2S2
Molecular Weight429.20 g/mol
Exact Mass426.89
IUPAC Name2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide
SMILESCc1cc(Br)c(S(=O)(=O)NC2CCCSC2)cc1Br
InChIInChI=1S/C12H15Br2NO2S2/c1-8-5-11(14)12(6-10(8)13)19(16,17)15-9-3-2-4-18-7-9/h5-6,9,15H,2-4,7H2,1H3
InChIKeyJTXCSGMXWNYKIP-UHFFFAOYSA-N
XLogP3.69
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,4-dibromo-N-(thian-3-yl)benzenesulfonamide
CID 113250007
2-amino-5-bromo-4-fluoro-N-(thian-3-yl)benzenesulfonamide
CID 106492099
2-bromo-5-(ethylaminomethyl)-N-(thian-3-yl)benzenesulfonamide
CID 106081365
4-methyl-3-(thian-3-ylsulfamoyl)benzoic acid
CID 104655157
2,5-dibromo-N-(2-bromocyclopentyl)-4-methylbenzenesulfonamide
CID 81326896
2,5-dibromo-4-methyl-N-(2-methylcycloheptyl)benzenesulfonamide
CID 81435568
5-(aminomethyl)-2-bromo-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081605
N-[2-(aminomethyl)cyclopentyl]-2,5-dibromo-4-methylbenzenesulfonamide
CID 81327839
2-bromo-5-(propylaminomethyl)-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081454
2-bromo-5-[(cyclopropylamino)methyl]-N-(thian-3-yl)thiophene-3-sulfonamide
CID 106081522
5-amino-4-bromo-N-cyclopentyl-2-methylbenzenesulfonamide
CID 114624790
2-bromo-4-(propylaminomethyl)-N-(thiolan-3-yl)benzenesulfonamide
CID 106086331

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide (CID 115698659) is 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide is Cc1cc(Br)c(S(=O)(=O)NC2CCCSC2)cc1Br.
What is the InChIKey of 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide?
The InChIKey is JTXCSGMXWNYKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2S2/c1-8-5-11(14)12(6-10(8)13)19(16,17)15-9-3-2-4-18-7-9/h5-6,9,15H,2-4,7H2,1H3.
What are the key properties of 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide?
2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide has a molecular weight of 429.20 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-4-methyl-N-(thian-3-yl)benzenesulfonamide is sourced from PubChem (CID 115698659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).