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

C28H29NO7S — CID 54688941

IUPAC3-[[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)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIInChI=1S/C28H29NO7S/c30-26-22-11-3-1-2-4-12-23(22)36-28(33)25(26)24(17-13-14-17)18-7-5-9-20(15-18)29-37(34,35)21-10-6-8-19(16-21)27(31)32/h5-10,15-17,24,29-30H,1-4,11-14H2,(H,31,32)
InChIKeyAOYXHSKLMZDHPN-UHFFFAOYSA-N
MW523.61 g/mol
LogP5.05
Rot. Bonds7

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

3-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid (PubChem CID 54688941) has the molecular formula C28H29NO7S and a molecular weight of 523.61 g/mol. Its IUPAC name is 3-[[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 Name3-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid
PubChem CID54688941
Molecular FormulaC28H29NO7S
Molecular Weight523.61 g/mol
Exact Mass523.17
IUPAC Name3-[[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)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1
InChIInChI=1S/C28H29NO7S/c30-26-22-11-3-1-2-4-12-23(22)36-28(33)25(26)24(17-13-14-17)18-7-5-9-20(15-18)29-37(34,35)21-10-6-8-19(16-21)27(31)32/h5-10,15-17,24,29-30H,1-4,11-14H2,(H,31,32)
InChIKeyAOYXHSKLMZDHPN-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

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

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Related Compounds

Pnu 103017
CID 54692909
N-(3-Cyclopropyl(5,6,7,8,9,10-Hexahydro-2-Oxo-2h-Cycloocta(B)Pyran-3-Yl)Methyl)Phenylbenzensulfonamide
CID 54687250
Pnu 103265
CID 54688879
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34i
CID 54688943
4-Cyano-N-[3-[1-(5,6,7,8,9,10-hexahydro-4-hydroxy-2-oxo-2H-cycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
CID 54688978
N-{3-[cyclopropyl({4-hydroxy-2-oxo-2H,5H,6H,7H,8H,9H,10H-cycloocta[b]pyran-3-yl})methyl]phenyl}-3-methylbenzene-1-sulfonamide
CID 54682799
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35o
CID 54682802
Sulfonamide-Substituted Cyclooctylpyranone deriv. 34g
CID 54682805
Sulfonamide-Substituted Cyclooctylpyranone deriv. 35h
CID 54682809
Sulfonamide-Substituted Cyclooctylpyranone deriv. 33e
CID 54685678
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45b
CID 54685679
Sulfonamide-Substituted Cyclooctylpyranone deriv. 45d
CID 54685680

Frequently Asked Questions

What is the IUPAC name of 3-[[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 3-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid (CID 54688941) is 3-[[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 3-[[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 3-[[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)c1cccc(S(=O)(=O)Nc2cccc(C(c3c(O)c4c(oc3=O)CCCCCC4)C3CC3)c2)c1.
What is the InChIKey of 3-[[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 AOYXHSKLMZDHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO7S/c30-26-22-11-3-1-2-4-12-23(22)36-28(33)25(26)24(17-13-14-17)18-7-5-9-20(15-18)29-37(34,35)21-10-6-8-19(16-21)27(31)32/h5-10,15-17,24,29-30H,1-4,11-14H2,(H,31,32).
What are the key properties of 3-[[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]sulfamoyl]benzoic acid?
3-[[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 3-[[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 54688941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).