1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine

C14H21BrN2O3S — CID 104961603

IUPAC1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C14H21BrN2O3S/c1-10-8-17(9-11(2)20-10)21(18,19)14-6-12(7-16-3)4-5-13(14)15/h4-6,10-11,16H,7-9H2,1-3H3/t10-,11+
InChIKeyAAKLVXMXBCUBEB-PHIMTYICSA-N
MW377.30 g/mol
LogP1.97
Rot. Bonds4

About 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine

1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine (PubChem CID 104961603) has the molecular formula C14H21BrN2O3S and a molecular weight of 377.30 g/mol. Its IUPAC name is 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
PubChem CID104961603
Molecular FormulaC14H21BrN2O3S
Molecular Weight377.30 g/mol
Exact Mass376.05
IUPAC Name1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Br)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1
InChIInChI=1S/C14H21BrN2O3S/c1-10-8-17(9-11(2)20-10)21(18,19)14-6-12(7-16-3)4-5-13(14)15/h4-6,10-11,16H,7-9H2,1-3H3/t10-,11+
InChIKeyAAKLVXMXBCUBEB-PHIMTYICSA-N
XLogP1.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,5-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45153824
1-[2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961563
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961513
(2S,6R)-4-(2,5-dibromo-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 103931355
4-(2,4-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 47257434
(2R,6R)-4-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185861
(2R,6S)-4-(2-bromo-4,5-dimethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185850
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4-ethylphenyl]methanamine
CID 104961561
4-[4-(bromomethyl)phenyl]sulfonyl-2,6-dimethylmorpholine
CID 65482577
[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-3-fluorophenyl]methanol
CID 104961473
1-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-1H-pyrrol-2-yl]-N-methylmethanamine
CID 104961647

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine (CID 104961603) is 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine is CNCc1ccc(Br)c(S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)c1.
What is the InChIKey of 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine?
The InChIKey is AAKLVXMXBCUBEB-PHIMTYICSA-N. The full InChI is InChI=1S/C14H21BrN2O3S/c1-10-8-17(9-11(2)20-10)21(18,19)14-6-12(7-16-3)4-5-13(14)15/h4-6,10-11,16H,7-9H2,1-3H3/t10-,11+.
What are the key properties of 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine?
1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine has a molecular weight of 377.30 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine is sourced from PubChem (CID 104961603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).