1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine

C21H28N2O3S — CID 119111405

IUPAC1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine
SMILESCc1ccc(CNCc2ccccc2CS(=O)(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C21H28N2O3S/c1-17-7-8-19(18(2)13-17)14-22-15-20-5-3-4-6-21(20)16-27(24,25)23-9-11-26-12-10-23/h3-8,13,22H,9-12,14-16H2,1-2H3
InChIKeySTLGMYKHTZRYOZ-UHFFFAOYSA-N
MW388.53 g/mol
LogP2.76
Rot. Bonds7

About 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine

1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine (PubChem CID 119111405) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine
PubChem CID119111405
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine
SMILESCc1ccc(CNCc2ccccc2CS(=O)(=O)N2CCOCC2)c(C)c1
InChIInChI=1S/C21H28N2O3S/c1-17-7-8-19(18(2)13-17)14-22-15-20-5-3-4-6-21(20)16-27(24,25)23-9-11-26-12-10-23/h3-8,13,22H,9-12,14-16H2,1-2H3
InChIKeySTLGMYKHTZRYOZ-UHFFFAOYSA-N
XLogP2.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine?
The IUPAC name of 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine (CID 119111405) is 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine?
The canonical SMILES for 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine is Cc1ccc(CNCc2ccccc2CS(=O)(=O)N2CCOCC2)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine?
The InChIKey is STLGMYKHTZRYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-17-7-8-19(18(2)13-17)14-22-15-20-5-3-4-6-21(20)16-27(24,25)23-9-11-26-12-10-23/h3-8,13,22H,9-12,14-16H2,1-2H3.
What are the key properties of 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine?
1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine has a molecular weight of 388.53 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-N-[[2-(morpholin-4-ylsulfonylmethyl)phenyl]methyl]methanamine is sourced from PubChem (CID 119111405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).