(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

C20H19ClN2O4S — CID 100782142

IUPAC(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-2-11-27-18-9-5-16(6-10-18)22-19(24)20-12-14(20)13-23(28(20,25)26)17-7-3-15(21)4-8-17/h2-10,14H,1,11-13H2,(H,22,24)/t14-,20+/m1/s1
InChIKeyYBLNJGRHFJGOHI-VLIAUNLRSA-N
MW418.90 g/mol
LogP3.45
Rot. Bonds6

About (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide

(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide (PubChem CID 100782142) has the molecular formula C20H19ClN2O4S and a molecular weight of 418.90 g/mol. Its IUPAC name is (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
PubChem CID100782142
Molecular FormulaC20H19ClN2O4S
Molecular Weight418.90 g/mol
Exact Mass418.08
IUPAC Name(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
SMILESC=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1
InChIInChI=1S/C20H19ClN2O4S/c1-2-11-27-18-9-5-16(6-10-18)22-19(24)20-12-14(20)13-23(28(20,25)26)17-7-3-15(21)4-8-17/h2-10,14H,1,11-13H2,(H,22,24)/t14-,20+/m1/s1
InChIKeyYBLNJGRHFJGOHI-VLIAUNLRSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide with MolForge

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Related Compounds

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
(1R,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 100782164
(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-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
(1R,5S)-2,2-dioxo-3-phenyl-N-[4-(thietan-3-yloxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063072
4-(4-chlorophenyl)-N-(4-prop-2-enoxyphenyl)oxane-4-carboxamide
CID 100781339
(1R,5S)-N-(3,4-dimethoxyphenyl)-2,2-dioxo-3-phenyl-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063514
(1S,5S)-3-benzyl-2,2-dioxo-N-[4-(trifluoromethoxy)phenyl]-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide
CID 125063165
(1S,6S)-N-(4-methoxyphenyl)-3-methyl-2,2-dioxo-2λ6-thia-3-azabicyclo[4.1.0]heptane-1-carboxamide
CID 100784022
1-(4-methylphenyl)-N-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxamide
CID 100782348

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The IUPAC name of (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) is (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide.
What is the SMILES notation for (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The canonical SMILES for (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is C=CCOc1ccc(NC(=O)[C@]23C[C@@H]2CN(c2ccc(Cl)cc2)S3(=O)=O)cc1.
What is the InChIKey of (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
The InChIKey is YBLNJGRHFJGOHI-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H19ClN2O4S/c1-2-11-27-18-9-5-16(6-10-18)22-19(24)20-12-14(20)13-23(28(20,25)26)17-7-3-15(21)4-8-17/h2-10,14H,1,11-13H2,(H,22,24)/t14-,20+/m1/s1.
What are the key properties of (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide?
(1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide has a molecular weight of 418.90 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-(4-chlorophenyl)-2,2-dioxo-N-(4-prop-2-enoxyphenyl)-2λ6-thia-3-azabicyclo[3.1.0]hexane-1-carboxamide is sourced from PubChem (CID 100782142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).