ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate

C21H21ClN2O6S — CID 100782148

IUPACethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1
InChIInChI=1S/C21H21ClN2O6S/c1-2-29-19(25)13-30-18-9-5-16(6-10-18)23-20(26)21-11-14(21)12-24(31(21,27)28)17-7-3-15(22)4-8-17/h3-10,14H,2,11-13H2,1H3,(H,23,26)/t14-,21+/m1/s1
InChIKeyDAGCPFXCCIJFAR-SZNDQCEHSA-N
MW464.93 g/mol
LogP2.83
Rot. Bonds7

About ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate

ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate (PubChem CID 100782148) has the molecular formula C21H21ClN2O6S and a molecular weight of 464.93 g/mol. Its IUPAC name is ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
PubChem CID100782148
Molecular FormulaC21H21ClN2O6S
Molecular Weight464.93 g/mol
Exact Mass464.08
IUPAC Nameethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
SMILESCCOC(=O)COc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1
InChIInChI=1S/C21H21ClN2O6S/c1-2-29-19(25)13-30-18-9-5-16(6-10-18)23-20(26)21-11-14(21)12-24(31(21,27)28)17-7-3-15(22)4-8-17/h3-10,14H,2,11-13H2,1H3,(H,23,26)/t14-,21+/m1/s1
InChIKeyDAGCPFXCCIJFAR-SZNDQCEHSA-N
XLogP2.83
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate with MolForge

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Related Compounds

ethyl 2-[4-[[(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate
CID 100782089
(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782142
(1S,5R)-N-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782074
(1R,5R)-N-(4-ethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782003
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
(1R,5R)-3-(4-methoxyphenyl)-2,2-dioxo-N-(4-propan-2-yloxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064059
(1S,5S)-3-(4-chlorophenyl)-N-(2,4-dimethoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125064098
ethyl 2-[4-[[(5S)-5-methyl-1,1-dioxo-2-phenyl-1,2-thiazolidine-5-carbonyl]amino]phenoxy]acetate
CID 100783577
ethyl 3-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxylate
CID 71071819
ethyl 2-[4-[[(6S)-2,6-dimethyl-1,1-dioxothiazinane-6-carbonyl]amino]phenoxy]acetate
CID 100783994
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
ethyl 2-[4-[(2,2,2-trichloroacetyl)amino]phenoxy]acetate
CID 2725562

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
The IUPAC name of ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate (CID 100782148) is ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
The canonical SMILES for ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate is CCOC(=O)COc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1.
What is the InChIKey of ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
The InChIKey is DAGCPFXCCIJFAR-SZNDQCEHSA-N. The full InChI is InChI=1S/C21H21ClN2O6S/c1-2-29-19(25)13-30-18-9-5-16(6-10-18)23-20(26)21-11-14(21)12-24(31(21,27)28)17-7-3-15(22)4-8-17/h3-10,14H,2,11-13H2,1H3,(H,23,26)/t14-,21+/m1/s1.
What are the key properties of ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate?
ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate has a molecular weight of 464.93 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carbonyl]amino]phenoxy]acetate is sourced from PubChem (CID 100782148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).