2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide

C11H13Br2NO2S3 — CID 113253321

IUPAC2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1cc(Br)ccc1Br
InChIInChI=1S/C11H13Br2NO2S3/c12-8-1-2-10(13)11(5-8)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyBEVFJXXHZRMUNR-UHFFFAOYSA-N
MW447.24 g/mol
LogP3.34
Rot. Bonds4

About 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide

2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide (PubChem CID 113253321) has the molecular formula C11H13Br2NO2S3 and a molecular weight of 447.24 g/mol. Its IUPAC name is 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
PubChem CID113253321
Molecular FormulaC11H13Br2NO2S3
Molecular Weight447.24 g/mol
Exact Mass444.85
IUPAC Name2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
SMILESO=S(=O)(NCC1CSCCS1)c1cc(Br)ccc1Br
InChIInChI=1S/C11H13Br2NO2S3/c12-8-1-2-10(13)11(5-8)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7H2
InChIKeyBEVFJXXHZRMUNR-UHFFFAOYSA-N
XLogP3.34
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-chloro-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 113253324
3-(aminomethyl)-5-bromo-N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 106078416
N-(1,4-dithian-2-ylmethyl)-2-fluorobenzenesulfonamide
CID 115685195
2-bromo-N-(1,4-dithian-2-ylmethyl)-5-(ethylaminomethyl)furan-3-sulfonamide
CID 106078422
2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2,5-dibromo-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 55210127
2-chloro-4-cyano-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide
CID 103989835
N-[[(2S)-1,4-dithian-2-yl]methyl]-2,3,5,6-tetramethylbenzenesulfonamide
CID 95975392
2-chloro-N-(1,4-dithian-2-ylmethyl)-5-(methylaminomethyl)benzenesulfonamide
CID 106078391
5-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylthiophene-3-sulfonamide
CID 106078465
6-bromo-N-(1,4-dithian-2-ylmethyl)quinazolin-4-amine
CID 133348873
3-(aminomethyl)-N-(1,4-dithian-2-ylmethyl)-2-methylbenzenesulfonamide
CID 106078424

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide (CID 113253321) is 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide is O=S(=O)(NCC1CSCCS1)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
The InChIKey is BEVFJXXHZRMUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13Br2NO2S3/c12-8-1-2-10(13)11(5-8)19(15,16)14-6-9-7-17-3-4-18-9/h1-2,5,9,14H,3-4,6-7H2.
What are the key properties of 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide?
2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide has a molecular weight of 447.24 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(1,4-dithian-2-ylmethyl)benzenesulfonamide is sourced from PubChem (CID 113253321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).