[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine

C14H21BrN2O2S2 — CID 81481721

IUPAC[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H21BrN2O2S2/c1-9-7-17(8-10(2)20-9)21(18,19)14-5-12(6-16)4-13(15)11(14)3/h4-5,9-10H,6-8,16H2,1-3H3
InChIKeyMEKHTTNQUIAVRY-UHFFFAOYSA-N
MW393.37 g/mol
LogP2.73
Rot. Bonds3

About [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine

[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine (PubChem CID 81481721) has the molecular formula C14H21BrN2O2S2 and a molecular weight of 393.37 g/mol. Its IUPAC name is [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
PubChem CID81481721
Molecular FormulaC14H21BrN2O2S2
Molecular Weight393.37 g/mol
Exact Mass392.02
IUPAC Name[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
SMILESCc1c(Br)cc(CN)cc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H21BrN2O2S2/c1-9-7-17(8-10(2)20-9)21(18,19)14-5-12(6-16)4-13(15)11(14)3/h4-5,9-10H,6-8,16H2,1-3H3
InChIKeyMEKHTTNQUIAVRY-UHFFFAOYSA-N
XLogP2.73
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.37
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine?
The IUPAC name of [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine (CID 81481721) is [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine?
The canonical SMILES for [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine is Cc1c(Br)cc(CN)cc1S(=O)(=O)N1CC(C)SC(C)C1.
What is the InChIKey of [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine?
The InChIKey is MEKHTTNQUIAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN2O2S2/c1-9-7-17(8-10(2)20-9)21(18,19)14-5-12(6-16)4-13(15)11(14)3/h4-5,9-10H,6-8,16H2,1-3H3.
What are the key properties of [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine?
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine has a molecular weight of 393.37 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine is sourced from PubChem (CID 81481721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).