7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine

C14H18BrNO4S — CID 64646442

IUPAC7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESNC1CCC2(CC1S(=O)(=O)c1ccccc1Br)OCCO2
InChIInChI=1S/C14H18BrNO4S/c15-10-3-1-2-4-12(10)21(17,18)13-9-14(6-5-11(13)16)19-7-8-20-14/h1-4,11,13H,5-9,16H2
InChIKeyMYHPLPXRORCXMD-UHFFFAOYSA-N
MW376.27 g/mol
LogP1.85
Rot. Bonds2

About 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine

7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine (PubChem CID 64646442) has the molecular formula C14H18BrNO4S and a molecular weight of 376.27 g/mol. Its IUPAC name is 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine.

Molecular Properties

Compound Name7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
PubChem CID64646442
Molecular FormulaC14H18BrNO4S
Molecular Weight376.27 g/mol
Exact Mass375.01
IUPAC Name7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine
SMILESNC1CCC2(CC1S(=O)(=O)c1ccccc1Br)OCCO2
InChIInChI=1S/C14H18BrNO4S/c15-10-3-1-2-4-12(10)21(17,18)13-9-14(6-5-11(13)16)19-7-8-20-14/h1-4,11,13H,5-9,16H2
InChIKeyMYHPLPXRORCXMD-UHFFFAOYSA-N
XLogP1.85
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.27
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine?
The IUPAC name of 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine (CID 64646442) is 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine.
What is the SMILES notation for 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine?
The canonical SMILES for 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine is NC1CCC2(CC1S(=O)(=O)c1ccccc1Br)OCCO2.
What is the InChIKey of 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine?
The InChIKey is MYHPLPXRORCXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO4S/c15-10-3-1-2-4-12(10)21(17,18)13-9-14(6-5-11(13)16)19-7-8-20-14/h1-4,11,13H,5-9,16H2.
What are the key properties of 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine?
7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine has a molecular weight of 376.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-bromophenyl)sulfonyl-1,4-dioxaspiro[4.5]decan-8-amine is sourced from PubChem (CID 64646442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).