5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide

C11H15BrN2O4S2 — CID 81039604

IUPAC5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
SMILESNc1ccc(Br)c(S(=O)(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C11H15BrN2O4S2/c12-10-4-3-8(13)6-11(10)20(17,18)14-7-9-2-1-5-19(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyJNJMVXIDBKZTSP-UHFFFAOYSA-N
MW383.29 g/mol
LogP0.89
Rot. Bonds4

About 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide

5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide (PubChem CID 81039604) has the molecular formula C11H15BrN2O4S2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
PubChem CID81039604
Molecular FormulaC11H15BrN2O4S2
Molecular Weight383.29 g/mol
Exact Mass381.97
IUPAC Name5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
SMILESNc1ccc(Br)c(S(=O)(=O)NCC2CCCS2(=O)=O)c1
InChIInChI=1S/C11H15BrN2O4S2/c12-10-4-3-8(13)6-11(10)20(17,18)14-7-9-2-1-5-19(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2
InChIKeyJNJMVXIDBKZTSP-UHFFFAOYSA-N
XLogP0.89
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 50.89
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

2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
CID 97321593
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81038747
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
3-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-fluorobenzenesulfonamide
CID 81039346
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 81042695
5-amino-2-bromo-N-[[1-(dimethylamino)cyclopentyl]methyl]benzenesulfonamide
CID 83108622
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171663
5-amino-2-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzenesulfonamide
CID 65206688
4-amino-2-bromo-N-(cyclopropylmethyl)benzenesulfonamide
CID 43255757
5-amino-2-bromo-N-(2-cyclopropyl-2-hydroxyethyl)benzenesulfonamide
CID 65206649
5-amino-2-bromo-N-(dicyclopropylmethyl)benzenesulfonamide
CID 65206493

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide (CID 81039604) is 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide is Nc1ccc(Br)c(S(=O)(=O)NCC2CCCS2(=O)=O)c1.
What is the InChIKey of 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is JNJMVXIDBKZTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O4S2/c12-10-4-3-8(13)6-11(10)20(17,18)14-7-9-2-1-5-19(9,15)16/h3-4,6,9,14H,1-2,5,7,13H2.
What are the key properties of 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide?
5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 383.29 g/mol, XLogP of 0.89, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 81039604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).