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

C23H23FN2O7S — CID 153337561

IUPACmethyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(C(=O)OC)c4c2CCC4)CCC3)c1
InChIInChI=1S/C23H23FN2O7S/c1-32-21(27)12-9-10-17(24)18(11-12)34(30,31)26-23(29)25-20-15-7-3-5-13(15)19(22(28)33-2)14-6-4-8-16(14)20/h9-11H,3-8H2,1-2H3,(H2,25,26,29)
InChIKeyZFIVNNFOIPIGGG-UHFFFAOYSA-N
MW490.51 g/mol
LogP2.89
Rot. Bonds5

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

methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate (PubChem CID 153337561) has the molecular formula C23H23FN2O7S and a molecular weight of 490.51 g/mol. Its IUPAC name is methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
PubChem CID153337561
Molecular FormulaC23H23FN2O7S
Molecular Weight490.51 g/mol
Exact Mass490.12
IUPAC Namemethyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate
SMILESCOC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(C(=O)OC)c4c2CCC4)CCC3)c1
InChIInChI=1S/C23H23FN2O7S/c1-32-21(27)12-9-10-17(24)18(11-12)34(30,31)26-23(29)25-20-15-7-3-5-13(15)19(22(28)33-2)14-6-4-8-16(14)20/h9-11H,3-8H2,1-2H3,(H2,25,26,29)
InChIKeyZFIVNNFOIPIGGG-UHFFFAOYSA-N
XLogP2.89
TPSA127.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.51
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The IUPAC name of methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate (CID 153337561) is methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate.
What is the SMILES notation for methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The canonical SMILES for methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate is COC(=O)c1ccc(F)c(S(=O)(=O)NC(=O)Nc2c3c(c(C(=O)OC)c4c2CCC4)CCC3)c1.
What is the InChIKey of methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
The InChIKey is ZFIVNNFOIPIGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O7S/c1-32-21(27)12-9-10-17(24)18(11-12)34(30,31)26-23(29)25-20-15-7-3-5-13(15)19(22(28)33-2)14-6-4-8-16(14)20/h9-11H,3-8H2,1-2H3,(H2,25,26,29).
What are the key properties of methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate?
methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate has a molecular weight of 490.51 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[(2-fluoro-5-methoxycarbonylphenyl)sulfonylcarbamoylamino]-1,2,3,5,6,7-hexahydro-s-indacene-4-carboxylate is sourced from PubChem (CID 153337561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).