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

C14H21ClN2O2S2 — CID 82879638

IUPAC[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H21ClN2O2S2/c1-9-7-17(8-10(2)20-9)21(18,19)14-5-13(15)4-12(6-16)11(14)3/h4-5,9-10H,6-8,16H2,1-3H3
InChIKeyCACWMIAWXXPVEG-UHFFFAOYSA-N
MW348.92 g/mol
LogP2.62
Rot. Bonds3

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

[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine (PubChem CID 82879638) has the molecular formula C14H21ClN2O2S2 and a molecular weight of 348.92 g/mol. Its IUPAC name is [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine.

Molecular Properties

Compound Name[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine
PubChem CID82879638
Molecular FormulaC14H21ClN2O2S2
Molecular Weight348.92 g/mol
Exact Mass348.07
IUPAC Name[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine
SMILESCc1c(CN)cc(Cl)cc1S(=O)(=O)N1CC(C)SC(C)C1
InChIInChI=1S/C14H21ClN2O2S2/c1-9-7-17(8-10(2)20-9)21(18,19)14-5-13(15)4-12(6-16)11(14)3/h4-5,9-10H,6-8,16H2,1-3H3
InChIKeyCACWMIAWXXPVEG-UHFFFAOYSA-N
XLogP2.62
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.92
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine?
The IUPAC name of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine (CID 82879638) is [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine.
What is the SMILES notation for [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine?
The canonical SMILES for [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine is Cc1c(CN)cc(Cl)cc1S(=O)(=O)N1CC(C)SC(C)C1.
What is the InChIKey of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine?
The InChIKey is CACWMIAWXXPVEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2S2/c1-9-7-17(8-10(2)20-9)21(18,19)14-5-13(15)4-12(6-16)11(14)3/h4-5,9-10H,6-8,16H2,1-3H3.
What are the key properties of [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine?
[5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine has a molecular weight of 348.92 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-2-methylphenyl]methanamine is sourced from PubChem (CID 82879638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).