2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide

C10H13Br2NO4S2 — CID 47350573

IUPAC2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H13Br2NO4S2/c1-18(14,15)6-2-5-13-19(16,17)10-7-8(11)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyRSPNSAMTVJEMSW-UHFFFAOYSA-N
MW435.16 g/mol
LogP1.92
Rot. Bonds6

About 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide

2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide (PubChem CID 47350573) has the molecular formula C10H13Br2NO4S2 and a molecular weight of 435.16 g/mol. Its IUPAC name is 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
PubChem CID47350573
Molecular FormulaC10H13Br2NO4S2
Molecular Weight435.16 g/mol
Exact Mass432.87
IUPAC Name2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
SMILESCS(=O)(=O)CCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C10H13Br2NO4S2/c1-18(14,15)6-2-5-13-19(16,17)10-7-8(11)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3
InChIKeyRSPNSAMTVJEMSW-UHFFFAOYSA-N
XLogP1.92
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.16
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
2,5-dibromo-N-(3-cyclopropylpropyl)benzenesulfonamide
CID 113239002
2,5-dibromo-N-(3-chloropentyl)benzenesulfonamide
CID 113498030
2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
5-bromo-2-chloro-N-(3-methylsulfonylpropyl)pyridine-3-sulfonamide
CID 61301034
4-bromo-2-fluoro-N-(2-methylsulfonylethyl)benzenesulfonamide
CID 116528194
2-amino-4,6-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 61125249
3-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]-1,1-dimethylurea
CID 78953522
2,5-dibromo-N-[2-(4-hydroxyphenyl)ethyl]benzenesulfonamide
CID 35523293

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide (CID 47350573) is 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide is CS(=O)(=O)CCCNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide?
The InChIKey is RSPNSAMTVJEMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Br2NO4S2/c1-18(14,15)6-2-5-13-19(16,17)10-7-8(11)3-4-9(10)12/h3-4,7,13H,2,5-6H2,1H3.
What are the key properties of 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide?
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide has a molecular weight of 435.16 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide is sourced from PubChem (CID 47350573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).