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

C30H34FN3O5S — CID 58242895

IUPACmethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)C[C@@H](C)O
InChIInChI=1S/C30H34FN3O5S/c1-20(35)17-33(40(37,38)19-21-6-4-5-7-27(21)29(36)39-3)18-24-9-8-23-14-28-22(15-30(23,24)2)16-32-34(28)26-12-10-25(31)11-13-26/h4-7,10-14,16,20,24,35H,8-9,15,17-19H2,1-3H3/t20-,24-,30+/m1/s1
InChIKeyBFWPZUIKBAFCPY-VNOSDSGASA-N
MW567.68 g/mol
LogP4.37
Rot. Bonds9

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

methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate (PubChem CID 58242895) has the molecular formula C30H34FN3O5S and a molecular weight of 567.68 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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
PubChem CID58242895
Molecular FormulaC30H34FN3O5S
Molecular Weight567.68 g/mol
Exact Mass567.22
IUPAC Namemethyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)C[C@@H](C)O
InChIInChI=1S/C30H34FN3O5S/c1-20(35)17-33(40(37,38)19-21-6-4-5-7-27(21)29(36)39-3)18-24-9-8-23-14-28-22(15-30(23,24)2)16-32-34(28)26-12-10-25(31)11-13-26/h4-7,10-14,16,20,24,35H,8-9,15,17-19H2,1-3H3/t20-,24-,30+/m1/s1
InChIKeyBFWPZUIKBAFCPY-VNOSDSGASA-N
XLogP4.37
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.68
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate (CID 58242895) is methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]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-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N(C[C@H]1CCC2=Cc3c(cnn3-c3ccc(F)cc3)C[C@@]21C)C[C@@H](C)O.
What is the InChIKey of methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate?
The InChIKey is BFWPZUIKBAFCPY-VNOSDSGASA-N. The full InChI is InChI=1S/C30H34FN3O5S/c1-20(35)17-33(40(37,38)19-21-6-4-5-7-27(21)29(36)39-3)18-24-9-8-23-14-28-22(15-30(23,24)2)16-32-34(28)26-12-10-25(31)11-13-26/h4-7,10-14,16,20,24,35H,8-9,15,17-19H2,1-3H3/t20-,24-,30+/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-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate?
methyl 2-[[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate has a molecular weight of 567.68 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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-[(2R)-2-hydroxypropyl]sulfamoyl]methyl]benzoate is sourced from PubChem (CID 58242895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).