4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide

C12H16BrNO4S2 — CID 63924383

IUPAC4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-9-7-11(4-5-12(9)13)20(17,18)14-10-3-2-6-19(15,16)8-10/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyDAEBHIOSHREJBC-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.61
Rot. Bonds3

About 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide

4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide (PubChem CID 63924383) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
PubChem CID63924383
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)ccc1Br
InChIInChI=1S/C12H16BrNO4S2/c1-9-7-11(4-5-12(9)13)20(17,18)14-10-3-2-6-19(15,16)8-10/h4-5,7,10,14H,2-3,6,8H2,1H3
InChIKeyDAEBHIOSHREJBC-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-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 63923380
4-bromo-3-methyl-N-piperidin-3-ylbenzenesulfonamide;hydrochloride
CID 119964198
N-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-4-nitrobenzenesulfonamide
CID 124741614
4-cyano-N-(1,1-dioxothiolan-3-yl)-3-methylbenzenesulfonamide
CID 106832865
4-bromo-3-methyl-N-piperidin-4-ylbenzenesulfonamide;hydrochloride
CID 119960505
N-(1,1-dioxothian-3-yl)-4-(methylaminomethyl)benzenesulfonamide
CID 63922792
2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
CID 63924568
4-bromo-N-(4-cyanocyclohexyl)-3-methylbenzenesulfonamide
CID 134362277
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
N-(1,1-dioxothiolan-3-yl)-4-methyl-3-nitrobenzenesulfonamide
CID 2876523
4-bromo-3-methyl-N-(2-oxocyclopentyl)benzenesulfonamide
CID 134362315

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide?
The IUPAC name of 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide (CID 63924383) is 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide?
The canonical SMILES for 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC2CCCS(=O)(=O)C2)ccc1Br.
What is the InChIKey of 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide?
The InChIKey is DAEBHIOSHREJBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-9-7-11(4-5-12(9)13)20(17,18)14-10-3-2-6-19(15,16)8-10/h4-5,7,10,14H,2-3,6,8H2,1H3.
What are the key properties of 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide?
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide 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 4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide is sourced from PubChem (CID 63924383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).