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

C12H16BrNO4S2 — CID 60660558

IUPAC5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO4S2/c1-9-3-4-10(13)7-11(9)20(17,18)14-12(2)5-6-19(15,16)8-12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKWHFLPSRHDXBSX-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.61
Rot. Bonds3

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

5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide (PubChem CID 60660558) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
PubChem CID60660558
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NC1(C)CCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO4S2/c1-9-3-4-10(13)7-11(9)20(17,18)14-12(2)5-6-19(15,16)8-12/h3-4,7,14H,5-6,8H2,1-2H3
InChIKeyKWHFLPSRHDXBSX-UHFFFAOYSA-N
XLogP1.61
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.30
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-2-bromo-5-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 62955675
8-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)quinoline-5-sulfonamide
CID 134002358
2,5-dibromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634630
5-amino-2,3-difluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 65020589
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
4-ethyl-N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]benzenesulfonamide
CID 51642152
2-chloro-N-(3-methyl-1,1-dioxothiolan-3-yl)-5-methylsulfonylthiophene-3-sulfonamide
CID 75440460
3-amino-5-chloro-2-fluoro-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide
CID 103051221
3,5-dimethyl-N-(3-methyl-1,1-dioxothiolan-3-yl)-1H-pyrazole-4-sulfonamide
CID 60700277
N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-sulfonamide
CID 47331328
5-bromo-N-(1-methylcyclohexyl)-2-nitrobenzenesulfonamide
CID 61223531
5-bromo-2-methyl-N-propan-2-ylbenzenesulfonamide
CID 8777711

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
The IUPAC name of 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide (CID 60660558) is 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
The canonical SMILES for 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NC1(C)CCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
The InChIKey is KWHFLPSRHDXBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-9-3-4-10(13)7-11(9)20(17,18)14-12(2)5-6-19(15,16)8-12/h3-4,7,14H,5-6,8H2,1-2H3.
What are the key properties of 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide?
5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide has a molecular weight of 382.30 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-N-(3-methyl-1,1-dioxothiolan-3-yl)benzenesulfonamide is sourced from PubChem (CID 60660558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).