3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide

C14H18BrNO4S — CID 51121937

IUPAC3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCC2(CC1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4S/c15-11-2-1-3-13(10-11)21(17,18)16-12-4-6-14(7-5-12)19-8-9-20-14/h1-3,10,12,16H,4-9H2
InChIKeyCOAKMEHTSUFGRI-UHFFFAOYSA-N
MW376.27 g/mol
LogP2.41
Rot. Bonds3

About 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide

3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide (PubChem CID 51121937) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide
PubChem CID51121937
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide
SMILESO=S(=O)(NC1CCC2(CC1)OCCO2)c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO4S/c15-11-2-1-3-13(10-11)21(17,18)16-12-4-6-14(7-5-12)19-8-9-20-14/h1-3,10,12,16H,4-9H2
InChIKeyCOAKMEHTSUFGRI-UHFFFAOYSA-N
XLogP2.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(4-aminocyclohexyl)-3-bromobenzenesulfonamide
CID 62314743
4-[(3-bromophenyl)sulfonylamino]cyclohexane-1-carboxylic acid
CID 60809051
N-(azepan-4-yl)-3-bromobenzenesulfonamide
CID 107172896
methyl 4-(1,4-dioxaspiro[4.5]decan-8-ylsulfamoyl)benzoate
CID 47065116
3-bromo-N-piperidin-3-ylbenzenesulfonamide
CID 63321214
3-bromo-N-(2,2,3,3-tetramethylcyclopropyl)benzenesulfonamide
CID 79357259
3-bromo-N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]benzenesulfonamide
CID 94798825
3-bromo-N-(1-methylcyclopropyl)benzenesulfonamide
CID 115634617
3-bromo-N-(1-ethylpiperidin-3-yl)benzenesulfonamide
CID 47350084
3-N-(oxan-4-yl)benzene-1,3-disulfonamide
CID 43610535
3-amino-N-(oxan-4-yl)benzenesulfonamide
CID 43609614
3-(oxan-4-ylsulfamoyl)benzenesulfonyl fluoride
CID 114958182

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide (CID 51121937) is 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide is O=S(=O)(NC1CCC2(CC1)OCCO2)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide?
The InChIKey is COAKMEHTSUFGRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c15-11-2-1-3-13(10-11)21(17,18)16-12-4-6-14(7-5-12)19-8-9-20-14/h1-3,10,12,16H,4-9H2.
What are the key properties of 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide?
3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide has a molecular weight of 376.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1,4-dioxaspiro[4.5]decan-8-yl)benzenesulfonamide is sourced from PubChem (CID 51121937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).