3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide

C12H17BrN2O4S2 — CID 114379675

IUPAC3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O4S2/c1-8-11(14)5-9(13)6-12(8)21(18,19)15-10-3-2-4-20(16,17)7-10/h5-6,10,15H,2-4,7,14H2,1H3
InChIKeyUJVKQCZIWGMFOE-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.20
Rot. Bonds3

About 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide

3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide (PubChem CID 114379675) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
PubChem CID114379675
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Br)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H17BrN2O4S2/c1-8-11(14)5-9(13)6-12(8)21(18,19)15-10-3-2-4-20(16,17)7-10/h5-6,10,15H,2-4,7,14H2,1H3
InChIKeyUJVKQCZIWGMFOE-UHFFFAOYSA-N
XLogP1.20
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.32
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
3-amino-5-bromo-2-methyl-N-(1-methylpiperidin-3-yl)benzenesulfonamide
CID 114379259
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
3-amino-N-cyclobutyl-2,5-dimethylbenzenesulfonamide
CID 79889241
5-amino-2-chloro-N-(1,1-dioxothian-3-yl)-4-fluorobenzenesulfonamide
CID 63923877
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
CID 63924074
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
2-amino-4,6-dichloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63921899
5-bromo-N-(1,1-dioxothiolan-3-yl)-2-hydrazinylpyridine-3-sulfonamide
CID 61301424
3-amino-5-bromo-N-(1,2-dimethylpiperidin-4-yl)-2-methylbenzenesulfonamide
CID 114379990

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide (CID 114379675) is 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide is Cc1c(N)cc(Br)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is UJVKQCZIWGMFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-8-11(14)5-9(13)6-12(8)21(18,19)15-10-3-2-4-20(16,17)7-10/h5-6,10,15H,2-4,7,14H2,1H3.
What are the key properties of 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 397.32 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114379675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).