4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine

C16H24ClNO4S — CID 45146123

IUPAC4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
SMILESCCCCOc1cc(S(=O)(=O)N2CC(C)OC(C)C2)ccc1Cl
InChIInChI=1S/C16H24ClNO4S/c1-4-5-8-21-16-9-14(6-7-15(16)17)23(19,20)18-10-12(2)22-13(3)11-18/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3
InChIKeyWJHOTURXGZALGT-UHFFFAOYSA-N
MW361.89 g/mol
LogP3.32
Rot. Bonds6

About 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine

4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine (PubChem CID 45146123) has the molecular formula C16H24ClNO4S and a molecular weight of 361.89 g/mol. Its IUPAC name is 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine.

Molecular Properties

Compound Name4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
PubChem CID45146123
Molecular FormulaC16H24ClNO4S
Molecular Weight361.89 g/mol
Exact Mass361.11
IUPAC Name4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
SMILESCCCCOc1cc(S(=O)(=O)N2CC(C)OC(C)C2)ccc1Cl
InChIInChI=1S/C16H24ClNO4S/c1-4-5-8-21-16-9-14(6-7-15(16)17)23(19,20)18-10-12(2)22-13(3)11-18/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3
InChIKeyWJHOTURXGZALGT-UHFFFAOYSA-N
XLogP3.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.89
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,6R)-4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 35202783
(2R,6R)-4-(3,4-diethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 9185875
(2S,6S)-4-(4-chloro-3-methylphenyl)sulfonyl-2,6-dimethylmorpholine
CID 39730574
(2S,6S)-4-(4-bromo-3-ethoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 1243645
3-butoxy-4-chlorobenzenesulfonyl chloride
CID 50876022
4-(3-chloro-4-fluorophenyl)sulfonyl-2,6-dimethylmorpholine
CID 2938439
(2R,6R)-4-(5-chloro-4-methyl-2-propoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 40793380
[2-chloro-4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]methanol
CID 107090579
[4-(3-amino-4-chlorophenyl)sulfonyl-6-methylmorpholin-2-yl]methanol
CID 102931885
(2S,6S)-4-[3-(2,5-dichlorophenoxy)propyl]-2,6-dimethylmorpholine
CID 2182592
(2S,6S)-4-(4-bromo-3-methoxyphenyl)sulfonyl-2,6-dimethylmorpholine
CID 7366801
1-(4-butoxy-3-propan-2-ylphenyl)sulfonylpyrrolidine
CID 16645261

Frequently Asked Questions

What is the IUPAC name of 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine?
The IUPAC name of 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine (CID 45146123) is 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine.
What is the SMILES notation for 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine?
The canonical SMILES for 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine is CCCCOc1cc(S(=O)(=O)N2CC(C)OC(C)C2)ccc1Cl.
What is the InChIKey of 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine?
The InChIKey is WJHOTURXGZALGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO4S/c1-4-5-8-21-16-9-14(6-7-15(16)17)23(19,20)18-10-12(2)22-13(3)11-18/h6-7,9,12-13H,4-5,8,10-11H2,1-3H3.
What are the key properties of 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine?
4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine has a molecular weight of 361.89 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-butoxy-4-chlorophenyl)sulfonyl-2,6-dimethylmorpholine is sourced from PubChem (CID 45146123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).