5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide

C12H16BrNO4S2 — CID 63923380

IUPAC5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO4S2/c1-9-4-5-10(13)7-12(9)20(17,18)14-11-3-2-6-19(15,16)8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
InChIKeyJKHHXCHKKVTQQQ-UHFFFAOYSA-N
MW382.30 g/mol
LogP1.61
Rot. Bonds3

About 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide

5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide (PubChem CID 63923380) has the molecular formula C12H16BrNO4S2 and a molecular weight of 382.30 g/mol. Its IUPAC name is 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
PubChem CID63923380
Molecular FormulaC12H16BrNO4S2
Molecular Weight382.30 g/mol
Exact Mass380.97
IUPAC Name5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
SMILESCc1ccc(Br)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H16BrNO4S2/c1-9-4-5-10(13)7-12(9)20(17,18)14-11-3-2-6-19(15,16)8-11/h4-5,7,11,14H,2-3,6,8H2,1H3
InChIKeyJKHHXCHKKVTQQQ-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

5-bromo-N-cyclohexyl-2-methylbenzenesulfonamide
CID 47113443
3-amino-5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide
CID 114379675
4-bromo-N-(1,1-dioxothian-3-yl)-3-methylbenzenesulfonamide
CID 63924383
5-bromo-2-methyl-N-(4-methylcyclohexyl)benzenesulfonamide
CID 60660580
5-bromo-N-(4-hydroxycyclohexyl)-2-methylbenzenesulfonamide
CID 43392103
5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzamide
CID 65309683
5-bromo-N-(1-ethylpiperidin-3-yl)-2-methylbenzenesulfonamide
CID 61170995
5-bromo-2-methyl-N-(1-propan-2-ylpiperidin-4-yl)benzenesulfonamide
CID 60660673
5-amino-N-(1,1-dioxothian-3-yl)-2-ethylbenzenesulfonamide
CID 63924074
3-amino-2-bromo-5-chloro-N-(1,1-dioxothian-3-yl)benzenesulfonamide
CID 63922300
3-amino-N-(1,1-dioxothian-3-yl)-4,5-dimethylbenzenesulfonamide
CID 63922894
2-bromo-N-(1,1-dioxothian-3-yl)-4,6-difluorobenzenesulfonamide
CID 63924568

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide (CID 63923380) is 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide is Cc1ccc(Br)cc1S(=O)(=O)NC1CCCS(=O)(=O)C1.
What is the InChIKey of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is JKHHXCHKKVTQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO4S2/c1-9-4-5-10(13)7-12(9)20(17,18)14-11-3-2-6-19(15,16)8-11/h4-5,7,11,14H,2-3,6,8H2,1H3.
What are the key properties of 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide?
5-bromo-N-(1,1-dioxothian-3-yl)-2-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 5-bromo-N-(1,1-dioxothian-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 63923380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).