methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate

C19H19F2NO5S — CID 59610051

IUPACmethyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate
SMILESCOC(=O)C(Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19F2NO5S/c1-26-19(23)18(27-17-9-6-14(20)12-16(17)21)13-4-7-15(8-5-13)28(24,25)22-10-2-3-11-22/h4-9,12,18H,2-3,10-11H2,1H3
InChIKeyMDDGJBBFKOQLHE-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.04
Rot. Bonds6

About methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate

methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate (PubChem CID 59610051) has the molecular formula C19H19F2NO5S and a molecular weight of 411.43 g/mol. Its IUPAC name is methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate
PubChem CID59610051
Molecular FormulaC19H19F2NO5S
Molecular Weight411.43 g/mol
Exact Mass411.10
IUPAC Namemethyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate
SMILESCOC(=O)C(Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C19H19F2NO5S/c1-26-19(23)18(27-17-9-6-14(20)12-16(17)21)13-4-7-15(8-5-13)28(24,25)22-10-2-3-11-22/h4-9,12,18H,2-3,10-11H2,1H3
InChIKeyMDDGJBBFKOQLHE-UHFFFAOYSA-N
XLogP3.04
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,4-difluorophenoxy)-N-(5-fluoro-1,3-thiazol-2-yl)-2-(4-piperidin-1-ylsulfonylphenyl)acetamide
CID 56592435
2-(2,4-difluorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17070647
2-(4-chloro-2-fluorophenoxy)-2-(4-morpholin-4-ylsulfonylphenyl)acetic acid
CID 66616666
N-(4-chloro-1,3-thiazol-2-yl)-2-(2,4-difluorophenoxy)-2-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 87075929
N-[4-(azepan-1-ylsulfonyl)phenyl]-5-fluoro-2-methoxybenzamide
CID 31118008
(5-fluoro-2-methoxyphenyl)methyl 2-(4-piperidin-1-ylsulfonylphenyl)acetate
CID 55307859
4-fluoro-N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
CID 28565941
N-(2,4-difluorophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 1355774
methyl (2R)-2-(2,4-difluorophenoxy)propanoate
CID 40645997
methyl 2-(2,4-difluorophenoxy)propanoate
CID 4507460
4-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]benzamide
CID 8782191
[(1R)-1-(4-fluorophenyl)ethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 7767542

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate?
The IUPAC name of methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate (CID 59610051) is methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate.
What is the SMILES notation for methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate?
The canonical SMILES for methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate is COC(=O)C(Oc1ccc(F)cc1F)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate?
The InChIKey is MDDGJBBFKOQLHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2NO5S/c1-26-19(23)18(27-17-9-6-14(20)12-16(17)21)13-4-7-15(8-5-13)28(24,25)22-10-2-3-11-22/h4-9,12,18H,2-3,10-11H2,1H3.
What are the key properties of methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate?
methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate has a molecular weight of 411.43 g/mol, XLogP of 3.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,4-difluorophenoxy)-2-(4-pyrrolidin-1-ylsulfonylphenyl)acetate is sourced from PubChem (CID 59610051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).