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

C11H14BrFN2O4S2 — CID 116529819

IUPAC5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CCS(=O)(=O)CC2)c(F)cc1Br
InChIInChI=1S/C11H14BrFN2O4S2/c12-8-5-9(13)11(6-10(8)14)21(18,19)15-7-1-3-20(16,17)4-2-7/h5-7,15H,1-4,14H2
InChIKeyMYOBXIGZMCMTCL-UHFFFAOYSA-N
MW401.28 g/mol
LogP1.03
Rot. Bonds3

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

5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide (PubChem CID 116529819) has the molecular formula C11H14BrFN2O4S2 and a molecular weight of 401.28 g/mol. Its IUPAC name is 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
PubChem CID116529819
Molecular FormulaC11H14BrFN2O4S2
Molecular Weight401.28 g/mol
Exact Mass399.96
IUPAC Name5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
SMILESNc1cc(S(=O)(=O)NC2CCS(=O)(=O)CC2)c(F)cc1Br
InChIInChI=1S/C11H14BrFN2O4S2/c12-8-5-9(13)11(6-10(8)14)21(18,19)15-7-1-3-20(16,17)4-2-7/h5-7,15H,1-4,14H2
InChIKeyMYOBXIGZMCMTCL-UHFFFAOYSA-N
XLogP1.03
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.28
LogP ≤ 51.03
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-(1,1-dioxothian-4-yl)-2-methylbenzenesulfonamide
CID 114625209
2-bromo-N-(1,1-dioxothian-4-yl)-4,6-difluorobenzenesulfonamide
CID 60824231
3-amino-5-chloro-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide
CID 103050695
5-amino-4-bromo-2-fluoro-N-(2-methylcycloheptyl)benzenesulfonamide
CID 116530440
5-amino-4-bromo-N-cyclopentyl-2-methylbenzenesulfonamide
CID 114624790
5-amino-4-bromo-N-cyclooctyl-2-methylbenzenesulfonamide
CID 114624962
5-amino-2-bromo-N-cyclopent-3-en-1-yl-4-fluorobenzenesulfonamide
CID 113474922
5-amino-4-bromo-2-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 104963333
N-(1,1-dioxothiolan-3-yl)-2,5-difluorobenzenesulfonamide
CID 110757609
N-[2-[(5-amino-4-bromo-2-fluorophenyl)sulfonylamino]ethyl]cyclopropanecarboxamide
CID 116530631
5-amino-2-bromo-N-(3,3-dimethylcyclopentyl)-4-fluorobenzenesulfonamide
CID 114542992
5-amino-4-bromo-2-fluoro-N-[(1-hydroxycyclopentyl)methyl]benzenesulfonamide
CID 116530422

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide?
The IUPAC name of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide (CID 116529819) is 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide.
What is the SMILES notation for 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide?
The canonical SMILES for 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide is Nc1cc(S(=O)(=O)NC2CCS(=O)(=O)CC2)c(F)cc1Br.
What is the InChIKey of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide?
The InChIKey is MYOBXIGZMCMTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrFN2O4S2/c12-8-5-9(13)11(6-10(8)14)21(18,19)15-7-1-3-20(16,17)4-2-7/h5-7,15H,1-4,14H2.
What are the key properties of 5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide?
5-amino-4-bromo-N-(1,1-dioxothian-4-yl)-2-fluorobenzenesulfonamide has a molecular weight of 401.28 g/mol, XLogP of 1.03, 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-fluorobenzenesulfonamide is sourced from PubChem (CID 116529819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).