4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid

C28H29NO7S — CID 54688952

IUPAC4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C28H29NO7S/c30-26-22-8-3-1-2-4-9-23(22)36-28(33)25(26)24(17-10-11-17)19-6-5-7-20(16-19)29-37(34,35)21-14-12-18(13-15-21)27(31)32/h5-7,12-17,24,29-30H,1-4,8-11H2,(H,31,32)
InChIKeyAQDZSPFFMWBAMX-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.05
Rot. Bonds7

About 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid

4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 54688952) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid
PubChem CID54688952
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1
InChIInChI=1S/C28H29NO7S/c30-26-22-8-3-1-2-4-9-23(22)36-28(33)25(26)24(17-10-11-17)19-6-5-7-20(16-19)29-37(34,35)21-14-12-18(13-15-21)27(31)32/h5-7,12-17,24,29-30H,1-4,8-11H2,(H,31,32)
InChIKeyAQDZSPFFMWBAMX-UHFFFAOYSA-N
XLogP5.05
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid?
The IUPAC name of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid (CID 54688952) is 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid.
What is the SMILES notation for 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid?
The canonical SMILES for 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid is O=C(O)c1ccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)cc1.
What is the InChIKey of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid?
The InChIKey is AQDZSPFFMWBAMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7S/c30-26-22-8-3-1-2-4-9-23(22)36-28(33)25(26)24(17-10-11-17)19-6-5-7-20(16-19)29-37(34,35)21-14-12-18(13-15-21)27(31)32/h5-7,12-17,24,29-30H,1-4,8-11H2,(H,31,32).
What are the key properties of 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid?
4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid has a molecular weight of 523.61 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid is sourced from PubChem (CID 54688952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).