benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C28H24Cl2FN3O5S — CID 164877722

IUPACbenzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C(COc3cccc(S(=O)(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)c3F)[C@@H]2C1
InChIInChI=1S/C28H24Cl2FN3O5S/c29-20-9-10-22(27-25(20)21(30)11-32-27)33-40(36,37)24-8-4-7-23(26(24)31)38-15-19-17-12-34(13-18(17)19)28(35)39-14-16-5-2-1-3-6-16/h1-11,17-19,32-33H,12-15H2/t17-,18+,19?
InChIKeyJJTXUNZCCFMDEA-DFNIBXOVSA-N
MW604.49 g/mol
LogP6.31
Rot. Bonds8

About benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 164877722) has the molecular formula C28H24Cl2FN3O5S and a molecular weight of 604.49 g/mol. Its IUPAC name is benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID164877722
Molecular FormulaC28H24Cl2FN3O5S
Molecular Weight604.49 g/mol
Exact Mass603.08
IUPAC Namebenzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@@H]2C(COc3cccc(S(=O)(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)c3F)[C@@H]2C1
InChIInChI=1S/C28H24Cl2FN3O5S/c29-20-9-10-22(27-25(20)21(30)11-32-27)33-40(36,37)24-8-4-7-23(26(24)31)38-15-19-17-12-34(13-18(17)19)28(35)39-14-16-5-2-1-3-6-16/h1-11,17-19,32-33H,12-15H2/t17-,18+,19?
InChIKeyJJTXUNZCCFMDEA-DFNIBXOVSA-N
XLogP6.31
TPSA100.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.49
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

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Related Compounds

N-(3,4-dichloro-1H-indol-7-yl)-2-fluoro-3-[(4-pyrrolidin-1-ylphenyl)methoxy]benzenesulfonamide
CID 164877807
3-(4-amino-4-methylcyclohexyl)oxy-N-(3,4-dichloro-1H-indol-7-yl)-2-fluorobenzenesulfonamide
CID 164877895
3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluoro-N-[(3S)-1-methyl-6-oxopiperidin-3-yl]benzamide
CID 164877708
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (1S,5R)-6-(methylsulfanylmethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70969256
benzyl (1S,5S)-6-(azetidin-3-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 171674676
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 4-[(5-bromo-2-chlorophenoxy)methyl]piperidine-1-carboxylate
CID 166624826
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 164877722) is benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is O=C(OCc1ccccc1)N1C[C@@H]2C(COc3cccc(S(=O)(=O)Nc4ccc(Cl)c5c(Cl)c[nH]c45)c3F)[C@@H]2C1.
What is the InChIKey of benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JJTXUNZCCFMDEA-DFNIBXOVSA-N. The full InChI is InChI=1S/C28H24Cl2FN3O5S/c29-20-9-10-22(27-25(20)21(30)11-32-27)33-40(36,37)24-8-4-7-23(26(24)31)38-15-19-17-12-34(13-18(17)19)28(35)39-14-16-5-2-1-3-6-16/h1-11,17-19,32-33H,12-15H2/t17-,18+,19?.
What are the key properties of benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 604.49 g/mol, XLogP of 6.31, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R)-6-[[3-[(3,4-dichloro-1H-indol-7-yl)sulfamoyl]-2-fluorophenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 164877722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).