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

C21H20ClFN2O5S — CID 153337560

IUPACmethyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H20ClFN2O5S/c1-30-20(26)11-8-9-16(23)17(10-11)31(28,29)25-21(27)24-19-14-6-2-4-12(14)18(22)13-5-3-7-15(13)19/h8-10H,2-7H2,1H3,(H2,24,25,27)
InChIKeyCAOTZWPMVDTTNY-UHFFFAOYSA-N
MW466.92 g/mol
LogP3.75
Rot. Bonds4

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

methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate (PubChem CID 153337560) has the molecular formula C21H20ClFN2O5S and a molecular weight of 466.92 g/mol. Its IUPAC name is methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
PubChem CID153337560
Molecular FormulaC21H20ClFN2O5S
Molecular Weight466.92 g/mol
Exact Mass466.08
IUPAC Namemethyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)c1
InChIInChI=1S/C21H20ClFN2O5S/c1-30-20(26)11-8-9-16(23)17(10-11)31(28,29)25-21(27)24-19-14-6-2-4-12(14)18(22)13-5-3-7-15(13)19/h8-10H,2-7H2,1H3,(H2,24,25,27)
InChIKeyCAOTZWPMVDTTNY-UHFFFAOYSA-N
XLogP3.75
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.92
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-(8-Chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
CID 132058654
Methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-4-fluorobenzoate
CID 132058712
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
Methyl 4-fluoro-3-[(8-fluoro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate
CID 153337552
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-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
CID 153337561
1-(5-Acetyl-2-fluorophenyl)sulfonyl-3-(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)urea
CID 153337562
1-(8-Chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[2-fluoro-5-(2-hydroxypropan-2-yl)phenyl]sulfonylurea
CID 156380255
Methyl 3-[[4-chloro-2,6-di(propan-2-yl)phenyl]carbamoylamino]sulfanyl-4-fluorobenzoate
CID 167147991
Methyl 4-fluoro-3-[(8-methyl-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]benzoate
CID 157873977
3-(1,2,3,5,6,7-Hexahydro-s-indacen-4-ylcarbamoylsulfamoyl)benzoic acid
CID 122480707

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate (CID 153337560) is methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(Cl)c4c2CCC4)CCC3)c1.
What is the InChIKey of methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
The InChIKey is CAOTZWPMVDTTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClFN2O5S/c1-30-20(26)11-8-9-16(23)17(10-11)31(28,29)25-21(27)24-19-14-6-2-4-12(14)18(22)13-5-3-7-15(13)19/h8-10H,2-7H2,1H3,(H2,24,25,27).
What are the key properties of methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate?
methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate has a molecular weight of 466.92 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(8-chloro-1,2,3,5,6,7-hexahydro-s-indacen-4-yl)carbamoylsulfamoyl]-4-fluorobenzoate is sourced from PubChem (CID 153337560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).