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

C22H21Cl2FN2O4S — CID 118120598

IUPAC5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C22H21Cl2FN2O4S/c23-14-4-15(24)6-18(5-14)32(30,31)27-11-16-7-17(27)10-26(16)9-13-3-21(25)20(22(28)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H,28,29)/t16-,17-/m0/s1
InChIKeyZDQBTCDBIMHBPJ-IRXDYDNUSA-N
MW499.39 g/mol
LogP4.36
Rot. Bonds6

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

5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid (PubChem CID 118120598) has the molecular formula C22H21Cl2FN2O4S and a molecular weight of 499.39 g/mol. Its IUPAC name is 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
PubChem CID118120598
Molecular FormulaC22H21Cl2FN2O4S
Molecular Weight499.39 g/mol
Exact Mass498.06
IUPAC Name5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
SMILESO=C(O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F
InChIInChI=1S/C22H21Cl2FN2O4S/c23-14-4-15(24)6-18(5-14)32(30,31)27-11-16-7-17(27)10-26(16)9-13-3-21(25)20(22(28)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H,28,29)/t16-,17-/m0/s1
InChIKeyZDQBTCDBIMHBPJ-IRXDYDNUSA-N
XLogP4.36
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.39
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120404
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 118110714
Tert-butyl 5-cyclopropyl-4-((4-((3,5-dichlorophenyl)sulfonyl)piperazin-1-yl)methyl)-2-fluorobenzoate
CID 118111394
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfonylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120713
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
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfinylpiperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 118120762
5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118353554
methyl 3-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
CID 140289072
[[5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450836
methyl 5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoate
CID 144849945
5-Cyclopropyl-4-[[4-(3,5-dichlorophenyl)sulfanylpiperazin-1-yl]methyl]-2-fluorobenzoic acid
CID 144850321
5-cyclopropyl-4-[[(1S)-5-(3,5-dichlorophenyl)sulfanyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid
CID 144850365

Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
The IUPAC name of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid (CID 118120598) is 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid is O=C(O)c1cc(C2CC2)c(CN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1F.
What is the InChIKey of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
The InChIKey is ZDQBTCDBIMHBPJ-IRXDYDNUSA-N. The full InChI is InChI=1S/C22H21Cl2FN2O4S/c23-14-4-15(24)6-18(5-14)32(30,31)27-11-16-7-17(27)10-26(16)9-13-3-21(25)20(22(28)29)8-19(13)12-1-2-12/h3-6,8,12,16-17H,1-2,7,9-11H2,(H,28,29)/t16-,17-/m0/s1.
What are the key properties of 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid?
5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid has a molecular weight of 499.39 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-4-[[(1S,4S)-5-(3,5-dichlorophenyl)sulfonyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 118120598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).