4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine

C14H20ClNO3S — CID 43662638

IUPAC4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)c2ccc(CCCl)cc2)CCO1
InChIInChI=1S/C14H20ClNO3S/c1-14(2)11-16(9-10-19-14)20(17,18)13-5-3-12(4-6-13)7-8-15/h3-6H,7-11H2,1-2H3
InChIKeyWDVTTYKYTNIRJM-UHFFFAOYSA-N
MW317.84 g/mol
LogP2.27
Rot. Bonds4

About 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine

4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine (PubChem CID 43662638) has the molecular formula C14H20ClNO3S and a molecular weight of 317.84 g/mol. Its IUPAC name is 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine.

Molecular Properties

Compound Name4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
PubChem CID43662638
Molecular FormulaC14H20ClNO3S
Molecular Weight317.84 g/mol
Exact Mass317.09
IUPAC Name4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine
SMILESCC1(C)CN(S(=O)(=O)c2ccc(CCCl)cc2)CCO1
InChIInChI=1S/C14H20ClNO3S/c1-14(2)11-16(9-10-19-14)20(17,18)13-5-3-12(4-6-13)7-8-15/h3-6H,7-11H2,1-2H3
InChIKeyWDVTTYKYTNIRJM-UHFFFAOYSA-N
XLogP2.27
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.84
LogP ≤ 52.27
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-[4-(3-chloropropyl)phenyl]sulfonylmorpholine
CID 28719609
2-chloro-4-(2,2-dimethylmorpholin-4-yl)sulfonylbenzonitrile
CID 115582140
5-(2,2-dimethylmorpholin-4-yl)sulfonyl-N,N,2-trimethylaniline
CID 71921344
2-bromo-5-(2,2-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 43430976
4-[(2,2-dimethylmorpholin-4-yl)sulfonylmethyl]aniline
CID 43592435
4-[(5,6-dichloro-3-pyridinyl)sulfonyl]-2,2-dimethylmorpholine
CID 64607202
4-(2-chloroethyl)-N-[(4-methyloxan-4-yl)methyl]benzenesulfonamide
CID 103743776
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-2-methylaniline
CID 43592447
3-chloro-5-(2,2-dimethylmorpholin-4-yl)sulfonyl-1H-pyridin-2-one
CID 64607116
[4-(2,2,6,6-tetramethylmorpholin-4-yl)sulfonylphenyl]methanamine
CID 102743555
3-[4-(1,4-dioxa-7-azaspiro[4.4]nonan-7-ylsulfonyl)phenyl]propanoic acid
CID 154841848
1-[1-[4-(2-chloroethyl)phenyl]sulfonylpiperidin-4-yl]ethanol
CID 103834553

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine?
The IUPAC name of 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine (CID 43662638) is 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine.
What is the SMILES notation for 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine?
The canonical SMILES for 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine is CC1(C)CN(S(=O)(=O)c2ccc(CCCl)cc2)CCO1.
What is the InChIKey of 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine?
The InChIKey is WDVTTYKYTNIRJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO3S/c1-14(2)11-16(9-10-19-14)20(17,18)13-5-3-12(4-6-13)7-8-15/h3-6H,7-11H2,1-2H3.
What are the key properties of 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine?
4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine has a molecular weight of 317.84 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-chloroethyl)phenyl]sulfonyl-2,2-dimethylmorpholine is sourced from PubChem (CID 43662638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).