bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

C55H81F2N7O11S2 — CID 157201520

IUPACbis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)=NO2.CC(C)(C)C1CCC2(CC1)CC(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)=NO2.CC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/2C21H30FN3O4S.C13H21NO3/c2*1-20(2,3)15-7-9-21(10-8-15)12-18(24-29-21)19(26)23-13-14-5-6-17(16(22)11-14)25-30(4,27)28;1-12(2,3)9-4-6-13(7-5-9)8-10(11(15)16)14-17-13/h2*5-6,11,15,25H,7-10,12-13H2,1-4H3,(H,23,26);9H,4-8H2,1-3H3,(H,15,16)
InChIKeyAQVSIIHBXKQQNU-UHFFFAOYSA-N
MW1118.42 g/mol
LogP9.95
Rot. Bonds11

About bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid

bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (PubChem CID 157201520) has the molecular formula C55H81F2N7O11S2 and a molecular weight of 1118.42 g/mol. Its IUPAC name is bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.

Molecular Properties

Compound Namebis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
PubChem CID157201520
Molecular FormulaC55H81F2N7O11S2
Molecular Weight1118.42 g/mol
Exact Mass1117.54
IUPAC Namebis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)CC(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)=NO2.CC(C)(C)C1CCC2(CC1)CC(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)=NO2.CC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2
InChIInChI=1S/2C21H30FN3O4S.C13H21NO3/c2*1-20(2,3)15-7-9-21(10-8-15)12-18(24-29-21)19(26)23-13-14-5-6-17(16(22)11-14)25-30(4,27)28;1-12(2,3)9-4-6-13(7-5-9)8-10(11(15)16)14-17-13/h2*5-6,11,15,25H,7-10,12-13H2,1-4H3,(H,23,26);9H,4-8H2,1-3H3,(H,15,16)
InChIKeyAQVSIIHBXKQQNU-UHFFFAOYSA-N
XLogP9.95
TPSA252.61 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001118.42
LogP ≤ 59.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Analyze bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid with MolForge

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Related Compounds

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CID 91179727
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Frequently Asked Questions

What is the IUPAC name of bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The IUPAC name of bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid (CID 157201520) is bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid.
What is the SMILES notation for bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The canonical SMILES for bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)CC(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)=NO2.CC(C)(C)C1CCC2(CC1)CC(C(=O)NCc1ccc(NS(C)(=O)=O)c(F)c1)=NO2.CC(C)(C)C1CCC2(CC1)CC(C(=O)O)=NO2.
What is the InChIKey of bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
The InChIKey is AQVSIIHBXKQQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C21H30FN3O4S.C13H21NO3/c2*1-20(2,3)15-7-9-21(10-8-15)12-18(24-29-21)19(26)23-13-14-5-6-17(16(22)11-14)25-30(4,27)28;1-12(2,3)9-4-6-13(7-5-9)8-10(11(15)16)14-17-13/h2*5-6,11,15,25H,7-10,12-13H2,1-4H3,(H,23,26);9H,4-8H2,1-3H3,(H,15,16).
What are the key properties of bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid?
bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid has a molecular weight of 1118.42 g/mol, XLogP of 9.95, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-tert-butyl-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxamide);8-tert-butyl-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylic acid is sourced from PubChem (CID 157201520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).