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

C11H14BrNO4S2 — CID 97321593

IUPAC2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCS1(=O)=O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO4S2/c12-10-5-1-2-6-11(10)19(16,17)13-8-9-4-3-7-18(9,14)15/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m1/s1
InChIKeyTYIXQUHPWNALBV-SECBINFHSA-N
MW368.27 g/mol
LogP1.30
Rot. Bonds4

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

2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide (PubChem CID 97321593) has the molecular formula C11H14BrNO4S2 and a molecular weight of 368.27 g/mol. Its IUPAC name is 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
PubChem CID97321593
Molecular FormulaC11H14BrNO4S2
Molecular Weight368.27 g/mol
Exact Mass366.95
IUPAC Name2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide
SMILESO=S(=O)(NC[C@H]1CCCS1(=O)=O)c1ccccc1Br
InChIInChI=1S/C11H14BrNO4S2/c12-10-5-1-2-6-11(10)19(16,17)13-8-9-4-3-7-18(9,14)15/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m1/s1
InChIKeyTYIXQUHPWNALBV-SECBINFHSA-N
XLogP1.30
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-amino-2-bromo-N-[(1,1-dioxothiolan-2-yl)methyl]benzenesulfonamide
CID 81039604
N-[(2-bromophenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81041699
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4-methylbenzenesulfonamide
CID 81038747
5-bromo-4-[(1,1-dioxothiolan-2-yl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 81042695
2-bromo-N-[(2-chlorocyclohexyl)methyl]benzenesulfonamide
CID 65032937
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-4,5-dimethylbenzenesulfonamide
CID 81041483
2-bromo-N-[(3-bromocyclohexyl)methyl]benzenesulfonamide
CID 114148306
4-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-2,6-difluorobenzenesulfonamide
CID 81043484
N-[(1,1-dioxothiolan-2-yl)methyl]-3-(ethylamino)pyridine-2-sulfonamide
CID 103306610
2-bromo-N-[(3-chlorocyclopentyl)methyl]benzenesulfonamide
CID 106135299
2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]-3,6-dimethylbenzenesulfonamide
CID 103171663
N-[(1,1-dioxothiolan-2-yl)methyl]-6-oxo-1H-pyridine-3-sulfonamide
CID 81040838

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide (CID 97321593) is 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide is O=S(=O)(NC[C@H]1CCCS1(=O)=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide?
The InChIKey is TYIXQUHPWNALBV-SECBINFHSA-N. The full InChI is InChI=1S/C11H14BrNO4S2/c12-10-5-1-2-6-11(10)19(16,17)13-8-9-4-3-7-18(9,14)15/h1-2,5-6,9,13H,3-4,7-8H2/t9-/m1/s1.
What are the key properties of 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide?
2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide has a molecular weight of 368.27 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 97321593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).