3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate

C29H41ClFN3O11S — CID 169209267

IUPAC3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate
SMILESC.CCOC(=O)[C@@H]1[C@H](CC)N(C(=O)OCCOC)CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)nc1.COCCOC(=O)Cl
InChIInChI=1S/C24H30FN3O8S.C4H7ClO3.CH4/c1-4-20-22(23(29)34-5-2)28(13-12-27(20)24(30)35-15-14-33-3)37(31,32)19-10-11-21(26-16-19)36-18-8-6-17(25)7-9-18;1-7-2-3-8-4(5)6;/h6-11,16,20,22H,4-5,12-15H2,1-3H3;2-3H2,1H3;1H4/t20-,22-;;/m0../s1
InChIKeyJFAZJHRBFVRQOL-HWELVIDPSA-N
MW694.18 g/mol
LogP4.46
Rot. Bonds13

About 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate

3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate (PubChem CID 169209267) has the molecular formula C29H41ClFN3O11S and a molecular weight of 694.18 g/mol. Its IUPAC name is 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate.

Molecular Properties

Compound Name3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate
PubChem CID169209267
Molecular FormulaC29H41ClFN3O11S
Molecular Weight694.18 g/mol
Exact Mass693.21
IUPAC Name3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate
SMILESC.CCOC(=O)[C@@H]1[C@H](CC)N(C(=O)OCCOC)CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)nc1.COCCOC(=O)Cl
InChIInChI=1S/C24H30FN3O8S.C4H7ClO3.CH4/c1-4-20-22(23(29)34-5-2)28(13-12-27(20)24(30)35-15-14-33-3)37(31,32)19-10-11-21(26-16-19)36-18-8-6-17(25)7-9-18;1-7-2-3-8-4(5)6;/h6-11,16,20,22H,4-5,12-15H2,1-3H3;2-3H2,1H3;1H4/t20-,22-;;/m0../s1
InChIKeyJFAZJHRBFVRQOL-HWELVIDPSA-N
XLogP4.46
TPSA160.10 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.18
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1S,2S,5R)-8-ethoxycarbonyl-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-2-carboxylic acid
CID 176885295
(1S,2R,5R)-2-ethoxycarbonyl-3-[[6-[4-(fluoromethoxy)phenoxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 176885291
2-methoxyethyl (1S,2R,5R)-2-(hydroxycarbamoyl)-3-[[6-[(6-methyl-3-pyridinyl)oxy]-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176810118
1-[(1S,5R)-3-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3,8-diazabicyclo[3.2.1]octan-8-yl]ethanone
CID 175945568
ethyl 4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)oxy]benzoate
CID 25342701
(4-fluorophenyl)-[4-[(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)oxy]phenyl]methanone
CID 2539896
2-methoxyethyl (1S,2R,5R)-3-[[6-(1-ethylpyrazol-4-yl)oxy-3-pyridinyl]sulfonyl]-2-(hydroxycarbamoyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 176810096
ethyl 6-(4-fluorophenoxy)pyridine-3-carboxylate
CID 23149051
1-(4-fluorophenyl)sulfonyl-N-[[6-(4-methoxyphenoxy)-3-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 118413639
N-[6-(4-fluorophenoxy)-3-pyridinyl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119849115
(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-4-[(3,5-dichlorophenyl)methylsulfonyl]-N-hydroxypiperazine-2-carboxamide;2-[(3R)-4-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-3-(hydroxycarbamoyl)piperazin-1-yl]acetic acid;(2R)-1-[4-(4-chlorophenoxy)-3,5-difluorophenyl]sulfonyl-N-hydroxy-4-prop-2-enylpiperazine-2-carboxamide;2-methoxyethyl (3R)-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]-3-(hydroxycarbamoyl)piperazine-1-carboxylate;2-methoxyethyl (3R)-3-(hydroxycarbamoyl)-4-[[6-(5,6,7,8-tetrahydronaphthalen-2-yloxy)-3-pyridinyl]sulfonyl]piperazine-1-carboxylate
CID 161096997
4-[[5-[(4-fluorophenyl)sulfonylamino]-2-pyridinyl]oxy]-N-(2-methoxyethyl)benzamide
CID 46389220

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate?
The IUPAC name of 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate (CID 169209267) is 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate.
What is the SMILES notation for 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate?
The canonical SMILES for 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate is C.CCOC(=O)[C@@H]1[C@H](CC)N(C(=O)OCCOC)CCN1S(=O)(=O)c1ccc(Oc2ccc(F)cc2)nc1.COCCOC(=O)Cl.
What is the InChIKey of 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate?
The InChIKey is JFAZJHRBFVRQOL-HWELVIDPSA-N. The full InChI is InChI=1S/C24H30FN3O8S.C4H7ClO3.CH4/c1-4-20-22(23(29)34-5-2)28(13-12-27(20)24(30)35-15-14-33-3)37(31,32)19-10-11-21(26-16-19)36-18-8-6-17(25)7-9-18;1-7-2-3-8-4(5)6;/h6-11,16,20,22H,4-5,12-15H2,1-3H3;2-3H2,1H3;1H4/t20-,22-;;/m0../s1.
What are the key properties of 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate?
3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate has a molecular weight of 694.18 g/mol, XLogP of 4.46, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 1-O-(2-methoxyethyl) (2S,3S)-2-ethyl-4-[[6-(4-fluorophenoxy)-3-pyridinyl]sulfonyl]piperazine-1,3-dicarboxylate;methane;2-methoxyethyl carbonochloridate is sourced from PubChem (CID 169209267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).