methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate

C28H28FN3O5S — CID 70973336

IUPACmethyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CCO)C[C@@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]31C2
InChIInChI=1S/C28H28FN3O5S/c1-37-26(34)23-4-2-3-5-25(23)38(35,36)31(12-13-33)18-27-11-10-20-14-24-19(15-28(20,27)17-27)16-30-32(24)22-8-6-21(29)7-9-22/h2-9,14,16,33H,10-13,15,17-18H2,1H3/t27-,28+/m0/s1
InChIKeyMAHSTXSRVQNWHF-WUFINQPMSA-N
MW537.61 g/mol
LogP3.59
Rot. Bonds8

About methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate

methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate (PubChem CID 70973336) has the molecular formula C28H28FN3O5S and a molecular weight of 537.61 g/mol. Its IUPAC name is methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
PubChem CID70973336
Molecular FormulaC28H28FN3O5S
Molecular Weight537.61 g/mol
Exact Mass537.17
IUPAC Namemethyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate
SMILESCOC(=O)c1ccccc1S(=O)(=O)N(CCO)C[C@@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]31C2
InChIInChI=1S/C28H28FN3O5S/c1-37-26(34)23-4-2-3-5-25(23)38(35,36)31(12-13-33)18-27-11-10-20-14-24-19(15-28(20,27)17-27)16-30-32(24)22-8-6-21(29)7-9-22/h2-9,14,16,33H,10-13,15,17-18H2,1H3/t27-,28+/m0/s1
InChIKeyMAHSTXSRVQNWHF-WUFINQPMSA-N
XLogP3.59
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.61
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(4aR,5S)-1-(4-fluorophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[f]indazol-5-yl]methyl-[2-(2-fluorophenyl)ethyl]sulfamoyl]benzoate
CID 58242825
methyl 2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethynyl]benzoate
CID 59479941
2-[2-[2-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]phenyl]acetamide
CID 143674275
5-chloro-2-[2-[(12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]benzamide
CID 143661760
5-chloro-2-[2-[(1R,12S)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]ethyl]-N-methylbenzamide
CID 143674292
methyl 1-[[2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 24945306
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methylbenzamide
CID 71456433
1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazole;3-hydroxypropyl(methyl)carbamic acid
CID 142958455
1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 67096830
2-[2-[(4aS,5R)-1-(4-fluorophenyl)-5-hydroxy-4a-methyl-6,7-dihydro-4H-cyclopenta[f]indazol-5-yl]ethyl]-N-methyliodanuidylbenzamide
CID 163735981
(4S,4'aS,5R)-1'-(4-fluorophenyl)-4,4'a,5-trimethylspiro[1,3-dioxolane-2,5'-6,7-dihydro-4H-cyclopenta[f]indazole]
CID 58713710
N-(cyanomethyl)-N-[2-[(9R,10R)-4-(4-fluorophenyl)-9-methyl-4,5-diazatricyclo[7.3.1.03,7]trideca-1,3(7),5-trien-10-yl]ethyl]-2-phenylbenzenesulfonamide
CID 143860130

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate?
The IUPAC name of methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate (CID 70973336) is methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate.
What is the SMILES notation for methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate?
The canonical SMILES for methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate is COC(=O)c1ccccc1S(=O)(=O)N(CCO)C[C@@]12CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]31C2.
What is the InChIKey of methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate?
The InChIKey is MAHSTXSRVQNWHF-WUFINQPMSA-N. The full InChI is InChI=1S/C28H28FN3O5S/c1-37-26(34)23-4-2-3-5-25(23)38(35,36)31(12-13-33)18-27-11-10-20-14-24-19(15-28(20,27)17-27)16-30-32(24)22-8-6-21(29)7-9-22/h2-9,14,16,33H,10-13,15,17-18H2,1H3/t27-,28+/m0/s1.
What are the key properties of methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate?
methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate has a molecular weight of 537.61 g/mol, XLogP of 3.59, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1S,12R)-6-(4-fluorophenyl)-5,6-diazatetracyclo[7.4.0.01,12.03,7]trideca-3(7),4,8-trien-12-yl]methyl-(2-hydroxyethyl)sulfamoyl]benzoate is sourced from PubChem (CID 70973336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).