methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate

C23H23FN2O6S — CID 153337556

IUPACmethyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
SMILESCOC(=O)c1c2c(c(NC(=O)NS(=O)(=O)c3cc(C(C)=O)ccc3F)c3c1CCC3)CCC2
InChIInChI=1S/C23H23FN2O6S/c1-12(27)13-9-10-18(24)19(11-13)33(30,31)26-23(29)25-21-16-7-3-5-14(16)20(22(28)32-2)15-6-4-8-17(15)21/h9-11H,3-8H2,1-2H3,(H2,25,26,29)
InChIKeyNQPNAPPNIJLWBD-UHFFFAOYSA-N
MW474.51 g/mol
LogP3.30
Rot. Bonds5

About methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate

methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate (PubChem CID 153337556) has the molecular formula C23H23FN2O6S and a molecular weight of 474.51 g/mol. Its IUPAC name is methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
PubChem CID153337556
Molecular FormulaC23H23FN2O6S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Namemethyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
SMILESCOC(=O)c1c2c(c(NC(=O)NS(=O)(=O)c3cc(C(C)=O)ccc3F)c3c1CCC3)CCC2
InChIInChI=1S/C23H23FN2O6S/c1-12(27)13-9-10-18(24)19(11-13)33(30,31)26-23(29)25-21-16-7-3-5-14(16)20(22(28)32-2)15-6-4-8-17(15)21/h9-11H,3-8H2,1-2H3,(H2,25,26,29)
InChIKeyNQPNAPPNIJLWBD-UHFFFAOYSA-N
XLogP3.30
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.51
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The IUPAC name of methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate (CID 153337556) is methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate.
What is the SMILES notation for methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The canonical SMILES for methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate is COC(=O)c1c2c(c(NC(=O)NS(=O)(=O)c3cc(C(C)=O)ccc3F)c3c1CCC3)CCC2.
What is the InChIKey of methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The InChIKey is NQPNAPPNIJLWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O6S/c1-12(27)13-9-10-18(24)19(11-13)33(30,31)26-23(29)25-21-16-7-3-5-14(16)20(22(28)32-2)15-6-4-8-17(15)21/h9-11H,3-8H2,1-2H3,(H2,25,26,29).
What are the key properties of methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate has a molecular weight of 474.51 g/mol, XLogP of 3.30, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(5-acetyl-2-fluorophenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate is sourced from PubChem (CID 153337556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).