methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate

C35H35F2N3O4S — CID 58242862

IUPACmethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N(CCc1ccccc1F)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C35H35F2N3O4S/c1-35-20-26-21-38-40(30-15-13-29(36)14-16-30)33(26)19-27(35)11-12-28(35)22-39(18-17-24-7-4-6-10-32(24)37)45(42,43)23-25-8-3-5-9-31(25)34(41)44-2/h3-10,13-16,19,21,28H,11-12,17-18,20,22-23H2,1-2H3/t28-,35+/m1/s1
InChIKeySZORFVDUCNZZAB-CVYDZTKKSA-N
MW631.75 g/mol
LogP6.37
Rot. Bonds10

About methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate

methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate (PubChem CID 58242862) has the molecular formula C35H35F2N3O4S and a molecular weight of 631.75 g/mol. Its IUPAC name is methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate
PubChem CID58242862
Molecular FormulaC35H35F2N3O4S
Molecular Weight631.75 g/mol
Exact Mass631.23
IUPAC Namemethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N(CCc1ccccc1F)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C
InChIInChI=1S/C35H35F2N3O4S/c1-35-20-26-21-38-40(30-15-13-29(36)14-16-30)33(26)19-27(35)11-12-28(35)22-39(18-17-24-7-4-6-10-32(24)37)45(42,43)23-25-8-3-5-9-31(25)34(41)44-2/h3-10,13-16,19,21,28H,11-12,17-18,20,22-23H2,1-2H3/t28-,35+/m1/s1
InChIKeySZORFVDUCNZZAB-CVYDZTKKSA-N
XLogP6.37
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.75
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate?
The IUPAC name of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate (CID 58242862) is methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate.
What is the SMILES notation for methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate?
The canonical SMILES for methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N(CCc1ccccc1F)C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C.
What is the InChIKey of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate?
The InChIKey is SZORFVDUCNZZAB-CVYDZTKKSA-N. The full InChI is InChI=1S/C35H35F2N3O4S/c1-35-20-26-21-38-40(30-15-13-29(36)14-16-30)33(26)19-27(35)11-12-28(35)22-39(18-17-24-7-4-6-10-32(24)37)45(42,43)23-25-8-3-5-9-31(25)34(41)44-2/h3-10,13-16,19,21,28H,11-12,17-18,20,22-23H2,1-2H3/t28-,35+/m1/s1.
What are the key properties of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate?
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate has a molecular weight of 631.75 g/mol, XLogP of 6.37, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]methyl]benzoate is sourced from PubChem (CID 58242862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).