methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate

C23H23Cl2FN2O4S — CID 118120725

IUPACmethyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C23H23Cl2FN2O4S/c1-32-23(29)21-9-20(13-2-3-13)14(4-22(21)26)10-27-11-18-8-17(27)12-28(18)33(30,31)19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyLNOMIBJVXBYMSO-ROUUACIJSA-N
MW513.42 g/mol
LogP4.44
Rot. Bonds6

About methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate

methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate (PubChem CID 118120725) has the molecular formula C23H23Cl2FN2O4S and a molecular weight of 513.42 g/mol. Its IUPAC name is methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate.

Molecular Properties

Compound Namemethyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
PubChem CID118120725
Molecular FormulaC23H23Cl2FN2O4S
Molecular Weight513.42 g/mol
Exact Mass512.07
IUPAC Namemethyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
SMILESCOC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C23H23Cl2FN2O4S/c1-32-23(29)21-9-20(13-2-3-13)14(4-22(21)26)10-27-11-18-8-17(27)12-28(18)33(30,31)19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18-/m0/s1
InChIKeyLNOMIBJVXBYMSO-ROUUACIJSA-N
XLogP4.44
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.42
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
The IUPAC name of methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate (CID 118120725) is methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate.
What is the SMILES notation for methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
The canonical SMILES for methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate is COC(=O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
The InChIKey is LNOMIBJVXBYMSO-ROUUACIJSA-N. The full InChI is InChI=1S/C23H23Cl2FN2O4S/c1-32-23(29)21-9-20(13-2-3-13)14(4-22(21)26)10-27-11-18-8-17(27)12-28(18)33(30,31)19-6-15(24)5-16(25)7-19/h4-7,9,13,17-18H,2-3,8,10-12H2,1H3/t17-,18-/m0/s1.
What are the key properties of methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate?
methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate has a molecular weight of 513.42 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate is sourced from PubChem (CID 118120725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).