3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide

C12H15BrClNO3S — CID 106546478

IUPAC3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)CCCO1
InChIInChI=1S/C12H15BrClNO3S/c1-12(5-2-6-18-12)8-15-19(16,17)9-3-4-11(14)10(13)7-9/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyHSUXCLJDVCJTCY-UHFFFAOYSA-N
MW368.68 g/mol
LogP2.95
Rot. Bonds4

About 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide

3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide (PubChem CID 106546478) has the molecular formula C12H15BrClNO3S and a molecular weight of 368.68 g/mol. Its IUPAC name is 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
PubChem CID106546478
Molecular FormulaC12H15BrClNO3S
Molecular Weight368.68 g/mol
Exact Mass366.96
IUPAC Name3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
SMILESCC1(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)CCCO1
InChIInChI=1S/C12H15BrClNO3S/c1-12(5-2-6-18-12)8-15-19(16,17)9-3-4-11(14)10(13)7-9/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyHSUXCLJDVCJTCY-UHFFFAOYSA-N
XLogP2.95
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.68
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzoic acid
CID 107090178
3-bromo-N-[[1-(bromomethyl)cyclohexyl]methyl]-4-chlorobenzenesulfonamide
CID 106613159
3-bromo-4-chloro-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 106546806
3-bromo-4-chloro-N-(1-ethylcyclobutyl)benzenesulfonamide
CID 106612674
3-(aminomethyl)-5-chloro-2-methyl-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide
CID 82879875
3-bromo-4-chloro-N-(3-methylbut-2-enyl)benzenesulfonamide
CID 106546881
3,4-dichloro-N-[(1-hydroxycyclohexyl)methyl]benzenesulfonamide
CID 65117612
3-bromo-4-chloro-N-(3-piperidin-1-ylpropyl)benzenesulfonamide
CID 106611329
3-amino-4-[(2-methyloxolan-2-yl)methylsulfamoyl]benzamide
CID 81457835
3-bromo-4-chloro-N-(2-hydroxy-2-methylpropyl)benzenesulfonamide
CID 106546244
3-bromo-4-chloro-N-propan-2-ylbenzenesulfonamide
CID 106545028
3-fluoro-N-[(2-methyloxolan-2-yl)methyl]pyridine-2-sulfonamide
CID 103300255

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide (CID 106546478) is 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide is CC1(CNS(=O)(=O)c2ccc(Cl)c(Br)c2)CCCO1.
What is the InChIKey of 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
The InChIKey is HSUXCLJDVCJTCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO3S/c1-12(5-2-6-18-12)8-15-19(16,17)9-3-4-11(14)10(13)7-9/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide?
3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide has a molecular weight of 368.68 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-N-[(2-methyloxolan-2-yl)methyl]benzenesulfonamide is sourced from PubChem (CID 106546478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).