tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate

C23H27Cl2NO5S — CID 66654329

IUPACtert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(S(=O)(=O)c3c(Cl)cccc3Cl)cc2)C1
InChIInChI=1S/C23H27Cl2NO5S/c1-23(2,3)31-21(27)11-12-26-13-14-30-20(15-26)16-7-9-17(10-8-16)32(28,29)22-18(24)5-4-6-19(22)25/h4-10,20H,11-15H2,1-3H3
InChIKeyOOTWCJFFBUYZJZ-UHFFFAOYSA-N
MW500.44 g/mol
LogP4.93
Rot. Bonds6

About tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate

tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate (PubChem CID 66654329) has the molecular formula C23H27Cl2NO5S and a molecular weight of 500.44 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
PubChem CID66654329
Molecular FormulaC23H27Cl2NO5S
Molecular Weight500.44 g/mol
Exact Mass499.10
IUPAC Nametert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate
SMILESCC(C)(C)OC(=O)CCN1CCOC(c2ccc(S(=O)(=O)c3c(Cl)cccc3Cl)cc2)C1
InChIInChI=1S/C23H27Cl2NO5S/c1-23(2,3)31-21(27)11-12-26-13-14-30-20(15-26)16-7-9-17(10-8-16)32(28,29)22-18(24)5-4-6-19(22)25/h4-10,20H,11-15H2,1-3H3
InChIKeyOOTWCJFFBUYZJZ-UHFFFAOYSA-N
XLogP4.93
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.44
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-[4-[(3-chlorophenyl)methoxy]phenyl]morpholin-4-yl]propanoate
CID 67035803
3-[2-[4-(2-methylphenyl)sulfonylphenyl]morpholin-4-yl]propanoic acid
CID 56599118
3-[2-[4-(benzenesulfonyl)phenyl]morpholin-4-yl]propanoic acid
CID 56599119
tert-butyl 3-[2-[4-(3-phenylprop-2-enoxy)phenyl]morpholin-4-yl]propanoate
CID 67031689
4-benzyl-2-[4-(2-chlorophenyl)sulfonylphenyl]morpholine;4-benzyl-2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholine
CID 172795618
tert-butyl 4-[2-(4-octylphenyl)morpholin-4-yl]butanoate
CID 67033262
tert-butyl 3-[2-[4-(1,3-benzodioxol-5-yloxy)phenyl]morpholin-4-yl]propanoate
CID 66656071
tert-butyl 3-[2-[4-[4-chloro-3-(trifluoromethyl)phenoxy]phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-(4-pyrimidin-2-yloxyphenyl)morpholin-4-yl]propanoate
CID 158002352
3-[2-[4-[(2,6-dichlorophenoxy)methyl]phenyl]morpholin-4-yl]propanoic acid
CID 51001962
tert-butyl 3-[2-[4-[(2-benzyl-1,3-dioxol-4-yl)oxy]phenyl]morpholin-4-yl]propanoate
CID 66656072
tert-butyl 3-[2-[4-hydroxy-2-(trifluoromethyl)phenyl]morpholin-4-yl]propanoate;tert-butyl 3-[2-[4-(2-methylbenzoyl)phenyl]morpholin-4-yl]propanoate
CID 157475492
N-tert-butyl-3-[(2R)-2-(3,4-dichlorophenyl)morpholin-4-yl]propanamide
CID 95175762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate?
The IUPAC name of tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate (CID 66654329) is tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate.
What is the SMILES notation for tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate?
The canonical SMILES for tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate is CC(C)(C)OC(=O)CCN1CCOC(c2ccc(S(=O)(=O)c3c(Cl)cccc3Cl)cc2)C1.
What is the InChIKey of tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate?
The InChIKey is OOTWCJFFBUYZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2NO5S/c1-23(2,3)31-21(27)11-12-26-13-14-30-20(15-26)16-7-9-17(10-8-16)32(28,29)22-18(24)5-4-6-19(22)25/h4-10,20H,11-15H2,1-3H3.
What are the key properties of tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate?
tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate has a molecular weight of 500.44 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[4-(2,6-dichlorophenyl)sulfonylphenyl]morpholin-4-yl]propanoate is sourced from PubChem (CID 66654329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).