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

C12H17BrN2O4S2 — CID 61107982

IUPAC4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H17BrN2O4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-4-3-9(14)7-11(12)13/h3-4,7,10H,2,5-6,8,14H2,1H3
InChIKeyGJZIZHHDEOMSGV-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.23
Rot. Bonds4

About 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide

4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide (PubChem CID 61107982) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide.

Molecular Properties

Compound Name4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
PubChem CID61107982
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
SMILESCCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N)cc1Br
InChIInChI=1S/C12H17BrN2O4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-4-3-9(14)7-11(12)13/h3-4,7,10H,2,5-6,8,14H2,1H3
InChIKeyGJZIZHHDEOMSGV-UHFFFAOYSA-N
XLogP1.23
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide
CID 51169210
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethylbenzenesulfonamide
CID 129366084
4-amino-2-bromo-N-butyl-N-cyclopropylbenzenesulfonamide
CID 55139512
N-[(3S)-1,1-dioxothiolan-3-yl]-N-ethyl-2,5-dimethylthiophene-3-sulfonamide
CID 94186742
2,5-dibromo-N-[(3S)-1,1-dioxothiolan-3-yl]-N-propylbenzenesulfonamide
CID 26942262
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
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2,3,5,6-tetramethylbenzenesulfonamide
CID 42912908
2,4-dibromo-N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 55873872
2-chloro-N-(1,1-dioxothiolan-3-yl)-N-ethylpyridine-3-sulfonamide
CID 60716041
3-[(1,1-dioxothiolan-3-yl)-ethylsulfamoyl]thiophene-2-carboxylic acid
CID 43242228
N-butyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2,4-dimethylbenzenesulfonamide
CID 129370557

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
The IUPAC name of 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide (CID 61107982) is 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide.
What is the SMILES notation for 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
The canonical SMILES for 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide is CCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(N)cc1Br.
What is the InChIKey of 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
The InChIKey is GJZIZHHDEOMSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-2-15(10-5-6-20(16,17)8-10)21(18,19)12-4-3-9(14)7-11(12)13/h3-4,7,10H,2,5-6,8,14H2,1H3.
What are the key properties of 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide?
4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide has a molecular weight of 397.32 g/mol, XLogP of 1.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-bromo-N-(1,1-dioxothiolan-3-yl)-N-ethylbenzenesulfonamide is sourced from PubChem (CID 61107982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).