5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide

C12H17BrN2O4S2 — CID 114625209

IUPAC5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H17BrN2O4S2/c1-8-6-10(13)11(14)7-12(8)21(18,19)15-9-2-4-20(16,17)5-3-9/h6-7,9,15H,2-5,14H2,1H3
InChIKeyGHZYKBGVIKRFRO-UHFFFAOYSA-N
MW397.32 g/mol
LogP1.20
Rot. Bonds3

About 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide

5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide (PubChem CID 114625209) has the molecular formula C12H17BrN2O4S2 and a molecular weight of 397.32 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide
PubChem CID114625209
Molecular FormulaC12H17BrN2O4S2
Molecular Weight397.32 g/mol
Exact Mass395.98
IUPAC Name5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide
SMILESCc1cc(Br)c(N)cc1S(=O)(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C12H17BrN2O4S2/c1-8-6-10(13)11(14)7-12(8)21(18,19)15-9-2-4-20(16,17)5-3-9/h6-7,9,15H,2-5,14H2,1H3
InChIKeyGHZYKBGVIKRFRO-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-amino-4-bromo-N-cyclopentyl-2-methylbenzenesulfonamide
CID 114624790
5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
CID 116529819
5-amino-4-bromo-N-cyclooctyl-2-methylbenzenesulfonamide
CID 114624962
5-amino-4-bromo-2-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 104963333
5-amino-4-bromo-2-methyl-N-(3-methylcyclopentyl)benzenesulfonamide
CID 114626345
5-amino-4-bromo-N-(1-ethylpiperidin-4-yl)-2-methylbenzenesulfonamide
CID 114625369
2-amino-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 43258077
3-amino-5-chloro-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
CID 103050695
5-amino-4-bromo-N-(2-cyclopropylpropyl)-2-methylbenzenesulfonamide
CID 114626150
2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide
CID 60824231
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
4-bromo-N-(1,1-dioxothian-4-yl)benzenesulfonamide
CID 59744414

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide (CID 114625209) is 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide is Cc1cc(Br)c(N)cc1S(=O)(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide?
The InChIKey is GHZYKBGVIKRFRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O4S2/c1-8-6-10(13)11(14)7-12(8)21(18,19)15-9-2-4-20(16,17)5-3-9/h6-7,9,15H,2-5,14H2,1H3.
What are the key properties of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide?
5-amino-4-bromo-N-(1,1-dioxothian-4-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 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114625209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).