(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine

C14H19BrClNO3S — CID 104961513

IUPAC(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H19BrClNO3S/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,6-8H2,1-3H3/t9-,10+
InChIKeyVXKGPPTYSUMFNG-AOOOYVTPSA-N
MW396.73 g/mol
LogP3.29
Rot. Bonds3

About (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine

(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine (PubChem CID 104961513) has the molecular formula C14H19BrClNO3S and a molecular weight of 396.73 g/mol. Its IUPAC name is (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
PubChem CID104961513
Molecular FormulaC14H19BrClNO3S
Molecular Weight396.73 g/mol
Exact Mass395.00
IUPAC Name(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine
SMILESCc1c(Br)cc(CCl)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1
InChIInChI=1S/C14H19BrClNO3S/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,6-8H2,1-3H3/t9-,10+
InChIKeyVXKGPPTYSUMFNG-AOOOYVTPSA-N
XLogP3.29
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.73
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-1,2-dimethylpiperazine
CID 81480971
[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-4,5-dimethylphenyl]methanol
CID 104961498
1-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonylazepane
CID 81488201
(2S,6R)-4-(2,5-dibromo-4-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 103931355
1-[5-(chloromethyl)-2,3-dimethylphenyl]sulfonyl-3,4-dimethylpyrrolidine
CID 79184083
[3-bromo-4-methyl-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylsulfonyl)phenyl]methanol
CID 81480778
(2S,6R)-4-[5-bromo-3-(chloromethyl)-2-fluorophenyl]sulfonyl-2,6-dimethylmorpholine
CID 104961543
[3-bromo-5-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-4-methylphenyl]methanamine
CID 81481721
1-[4-bromo-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]-N-methylmethanamine
CID 104961603
[4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylphenyl]methanol
CID 104961448
4-(2,5-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 45153824
4-(2,4-dibromophenyl)sulfonyl-2,6-dimethylmorpholine
CID 47257434

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine (CID 104961513) is (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine is Cc1c(Br)cc(CCl)cc1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1.
What is the InChIKey of (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine?
The InChIKey is VXKGPPTYSUMFNG-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H19BrClNO3S/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,6-8H2,1-3H3/t9-,10+.
What are the key properties of (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine?
(2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine has a molecular weight of 396.73 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-4-[3-bromo-5-(chloromethyl)-2-methylphenyl]sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 104961513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).