4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide

C12H16BrNO4S2 — CID 65481783

IUPAC4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrNO4S2/c1-14(11-6-7-19(15,16)9-11)20(17,18)12-4-2-10(8-13)3-5-12/h2-5,11H,6-9H2,1H3
InChIKeyWDBKBUAMELWTRA-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.39
Rot. Bonds4

About 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide

4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide (PubChem CID 65481783) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
PubChem CID65481783
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
SMILESCN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CBr)cc1
InChIInChI=1S/C12H16BrNO4S2/c1-14(11-6-7-19(15,16)9-11)20(17,18)12-4-2-10(8-13)3-5-12/h2-5,11H,6-9H2,1H3
InChIKeyWDBKBUAMELWTRA-UHFFFAOYSA-N
XLogP1.39
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 47113368
4-butyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 110757494
4-acetyl-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide
CID 3738114
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
3-chloro-N-(1,1-dioxothiolan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 47190072
N-[(3R)-1,1-dioxothiolan-3-yl]-3,4-dimethoxy-N-methylbenzenesulfonamide
CID 1251787
3-chloro-N-(1,1-dioxothiolan-3-yl)-4-fluoro-N-methylbenzenesulfonamide
CID 47113430
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methyl-3-nitrobenzenesulfonamide
CID 7260394
4-cyano-N-(1,1-dioxothiolan-3-yl)-N,3-dimethylbenzenesulfonamide
CID 106832945
4-bromo-N-cyclopropyl-N-[(3R)-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 52541834
N-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-4-methylbenzenesulfonamide
CID 51284591
N-[(3S)-1,1-dioxothiolan-3-yl]-N,2,4-trimethylbenzenesulfonamide
CID 129370634

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide (CID 65481783) is 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide is CN(C1CCS(=O)(=O)C1)S(=O)(=O)c1ccc(CBr)cc1.
What is the InChIKey of 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
The InChIKey is WDBKBUAMELWTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-14(11-6-7-19(15,16)9-11)20(17,18)12-4-2-10(8-13)3-5-12/h2-5,11H,6-9H2,1H3.
What are the key properties of 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide?
4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 1.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-N-(1,1-dioxothiolan-3-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 65481783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).