2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide

C12H15Br2NO4S2 — CID 129366084

IUPAC2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
SMILESCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-7-9(13)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyAQUIEMZMAKVRRO-JTQLQIEISA-N
MW461.20 g/mol
LogP2.41
Rot. Bonds4

About 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide

2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide (PubChem CID 129366084) has the molecular formula C12H15Br2NO4S2 and a molecular weight of 461.20 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
PubChem CID129366084
Molecular FormulaC12H15Br2NO4S2
Molecular Weight461.20 g/mol
Exact Mass458.88
IUPAC Name2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
SMILESCCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C12H15Br2NO4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-7-9(13)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3/t10-/m0/s1
InChIKeyAQUIEMZMAKVRRO-JTQLQIEISA-N
XLogP2.41
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.20
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
CID 26942262
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 61107982
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 94186742
3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43242228
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
2-amino-5-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 60988461
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 18170868
2,4-dibromo-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 55873872
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-sulfonamide
CID 60716041
1-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylmethanesulfonamide
CID 83084951

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide (CID 129366084) is 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide is CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide?
The InChIKey is AQUIEMZMAKVRRO-JTQLQIEISA-N. The full InChI is InChI=1S/C12H15Br2NO4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-7-9(13)3-4-11(12)14/h3-4,7,10H,2,5-6,8H2,1H3/t10-/m0/s1.
What are the key properties of 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide?
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide has a molecular weight of 461.20 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide is sourced from PubChem (CID 129366084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).