3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide

C11H14BrClN2O4S2 — CID 62955675

IUPAC3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cc(Cl)cc(N)c2Br)CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrClN2O4S2/c1-11(2-3-20(16,17)6-11)15-21(18,19)9-5-7(13)4-8(14)10(9)12/h4-5,15H,2-3,6,14H2,1H3
InChIKeyROXPNGVTJBMHBF-UHFFFAOYSA-N
MW417.73 g/mol
LogP1.54
Rot. Bonds3

About 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide

3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide (PubChem CID 62955675) has the molecular formula C11H14BrClN2O4S2 and a molecular weight of 417.73 g/mol. Its IUPAC name is 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
PubChem CID62955675
Molecular FormulaC11H14BrClN2O4S2
Molecular Weight417.73 g/mol
Exact Mass415.93
IUPAC Name3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESCC1(NS(=O)(=O)c2cc(Cl)cc(N)c2Br)CCS(=O)(=O)C1
InChIInChI=1S/C11H14BrClN2O4S2/c1-11(2-3-20(16,17)6-11)15-21(18,19)9-5-7(13)4-8(14)10(9)12/h4-5,15H,2-3,6,14H2,1H3
InChIKeyROXPNGVTJBMHBF-UHFFFAOYSA-N
XLogP1.54
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.73
LogP ≤ 51.54
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

3-amino-5-chloro-2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 103051221
3-amino-2-bromo-5-chloro-N-(1-methylcyclobutyl)benzenesulfonamide
CID 113485255
5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 60660558
5-amino-2,3-difluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 65020589
2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-methylsulfonylthiophene-3-sulfonamide
CID 75440460
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
3-amino-2-bromo-5-chloro-N-[(1,1-dioxothiolan-3-yl)methyl]benzenesulfonamide
CID 62955842
3-amino-2-bromo-5-chloro-N',N'-dimethylbenzenesulfonohydrazide
CID 83012272
5,6-dichloro-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-sulfonamide
CID 64608959
3-amino-2-bromo-5-chloro-N-(3-hydroxy-2,2-dimethylcyclobutyl)benzenesulfonamide
CID 114628401
3-amino-2-bromo-5-chloro-N-(3,5-dichlorophenyl)benzenesulfonamide
CID 62956708
3-amino-2-bromo-5-chloro-N-(3,5-dimethylphenyl)benzenesulfonamide
CID 62956348

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
The IUPAC name of 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide (CID 62955675) is 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide is CC1(NS(=O)(=O)c2cc(Cl)cc(N)c2Br)CCS(=O)(=O)C1.
What is the InChIKey of 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
The InChIKey is ROXPNGVTJBMHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O4S2/c1-11(2-3-20(16,17)6-11)15-21(18,19)9-5-7(13)4-8(14)10(9)12/h4-5,15H,2-3,6,14H2,1H3.
What are the key properties of 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide has a molecular weight of 417.73 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 62955675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).