methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate

C21H20F2N2O5S — CID 153337552

IUPACmethyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H20F2N2O5S/c1-30-20(26)11-8-9-16(22)17(10-11)31(28,29)25-21(27)24-19-14-6-2-4-12(14)18(23)13-5-3-7-15(13)19/h8-10H,2-7H2,1H3,(H2,24,25,27)
InChIKeyCRASTUDCBDYOPS-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.24
Rot. Bonds4

About methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate

methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate (PubChem CID 153337552) has the molecular formula C21H20F2N2O5S and a molecular weight of 450.46 g/mol. Its IUPAC name is methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate
PubChem CID153337552
Molecular FormulaC21H20F2N2O5S
Molecular Weight450.46 g/mol
Exact Mass450.11
IUPAC Namemethyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H20F2N2O5S/c1-30-20(26)11-8-9-16(22)17(10-11)31(28,29)25-21(27)24-19-14-6-2-4-12(14)18(23)13-5-3-7-15(13)19/h8-10H,2-7H2,1H3,(H2,24,25,27)
InChIKeyCRASTUDCBDYOPS-UHFFFAOYSA-N
XLogP3.24
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]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

1-[2-Fluoro-5-(oxiran-2-yl)phenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 9888140
1-(1,2,3,5,6,7-Hexahydro-s-indacen-4-yl)-3-[6-(2-hydroxypropan-2-yl)-1,3-dioxo-1,2-benzothiazol-1-yl]urea
CID 155431885
1-(3-Acetylphenyl)sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 172440561
1-[2-Fluoro-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]sulfonyl-3-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 9912094
Methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
CID 147763880
Methyl 3-[(8-cyano-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
CID 149285993
1-(5-Acetyl-2-fluorophenyl)sulfonyl-3-(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 153337555
Methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
CID 153337556
Methyl 8-[[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfanylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
CID 153337557
Methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
CID 153337560
Methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
CID 153337561
methyl 3-[(5,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-[(4-fluorophenyl)methyl]sulfamoyl]benzoate
CID 1162213

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate (CID 153337552) is methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate is COC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(F)c4c2CCC4)CCC3)c1.
What is the InChIKey of methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate?
The InChIKey is CRASTUDCBDYOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O5S/c1-30-20(26)11-8-9-16(22)17(10-11)31(28,29)25-21(27)24-19-14-6-2-4-12(14)18(23)13-5-3-7-15(13)19/h8-10H,2-7H2,1H3,(H2,24,25,27).
What are the key properties of methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate?
methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate has a molecular weight of 450.46 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate is sourced from PubChem (CID 153337552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).