2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide

C12H16BrNO4S2 — CID 51169210

IUPAC2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-2-14(10-7-8-19(15,16)9-10)20(17,18)12-6-4-3-5-11(12)13/h3-6,10H,2,7-9H2,1H3
InChIKeyVHFUDDIGBMJOMQ-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.65
Rot. Bonds4

About 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide (PubChem CID 51169210) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
PubChem CID51169210
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-2-14(10-7-8-19(15,16)9-10)20(17,18)12-6-4-3-5-11(12)13/h3-6,10H,2,7-9H2,1H3
InChIKeyVHFUDDIGBMJOMQ-UHFFFAOYSA-N
XLogP1.65
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.65
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-ethylbenzenesulfonamide
CID 129366084
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 61107982
2-bromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 97204279
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-sulfonamide
CID 60716041
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
CID 26942262
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-ethylpyridine-3-sulfonamide
CID 94151657
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-3,4-dimethylbenzenesulfonamide
CID 7260446
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethyl-5-(trifluoromethyl)benzenesulfonamide
CID 18170868
2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 60751139
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide (CID 51169210) is 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
The InChIKey is VHFUDDIGBMJOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-2-14(10-7-8-19(15,16)9-10)20(17,18)12-6-4-3-5-11(12)13/h3-6,10H,2,7-9H2,1H3.
What are the key properties of 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 51169210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).