2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

C11H11Br2NO2S2 — CID 113240049

IUPAC2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H11Br2NO2S2/c1-2-6-17-7-5-14-18(15,16)11-8-9(12)3-4-10(11)13/h1,3-4,8,14H,5-7H2
InChIKeyRHMAVDUNKKYODH-UHFFFAOYSA-N
MW413.16 g/mol
LogP2.86
Rot. Bonds6

About 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide

2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (PubChem CID 113240049) has the molecular formula C11H11Br2NO2S2 and a molecular weight of 413.16 g/mol. Its IUPAC name is 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
PubChem CID113240049
Molecular FormulaC11H11Br2NO2S2
Molecular Weight413.16 g/mol
Exact Mass410.86
IUPAC Name2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
SMILESC#CCSCCNS(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H11Br2NO2S2/c1-2-6-17-7-5-14-18(15,16)11-8-9(12)3-4-10(11)13/h1,3-4,8,14H,5-7H2
InChIKeyRHMAVDUNKKYODH-UHFFFAOYSA-N
XLogP2.86
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.16
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,5-dibromo-N-[2-[(2,5-dibromophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 100820102
3-bromo-4-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426972
2,5-dibromo-N-(3-bromobutyl)benzenesulfonamide
CID 114297785
5-amino-2-ethyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106425673
2,5-dibromo-N-(3-methylsulfonylpropyl)benzenesulfonamide
CID 47350573
2,5-dibromo-N-(5-hydroxy-4-methylpentyl)benzenesulfonamide
CID 103858962
2-fluoro-5-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 106427308
2-chloro-4-cyano-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide
CID 103989505
4-amino-N-(2-prop-2-ynylsulfanylethyl)naphthalene-1-sulfonamide
CID 106430208
N-(3-aminobutyl)-2,5-dibromobenzenesulfonamide
CID 55169700
2,5-dibromo-N-[3-(ethylamino)propyl]benzenesulfonamide
CID 43606581
3-bromo-2-chloro-5-(2-prop-2-ynylsulfanylethylsulfamoyl)benzoic acid
CID 106426920

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide (CID 113240049) is 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is C#CCSCCNS(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
The InChIKey is RHMAVDUNKKYODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Br2NO2S2/c1-2-6-17-7-5-14-18(15,16)11-8-9(12)3-4-10(11)13/h1,3-4,8,14H,5-7H2.
What are the key properties of 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide?
2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide has a molecular weight of 413.16 g/mol, XLogP of 2.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-(2-prop-2-ynylsulfanylethyl)benzenesulfonamide is sourced from PubChem (CID 113240049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).