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

C22H27NO5S — CID 54719999

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C22H27NO5S/c1-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-2-3-5-10-18(17)28-22(20)25/h6-8,13-14,19,23-24H,2-5,9-12H2,1H3
InChIKeyYKIRCJJHYFQESU-UHFFFAOYSA-N
MW417.53 g/mol
LogP3.92
Rot. Bonds5

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide (PubChem CID 54719999) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide
PubChem CID54719999
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide
SMILESCS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C22H27NO5S/c1-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-2-3-5-10-18(17)28-22(20)25/h6-8,13-14,19,23-24H,2-5,9-12H2,1H3
InChIKeyYKIRCJJHYFQESU-UHFFFAOYSA-N
XLogP3.92
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide (CID 54719999) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide?
The InChIKey is YKIRCJJHYFQESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-29(26,27)23-16-8-6-7-15(13-16)19(14-11-12-14)20-21(24)17-9-4-2-3-5-10-18(17)28-22(20)25/h6-8,13-14,19,23-24H,2-5,9-12H2,1H3.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide has a molecular weight of 417.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]methanesulfonamide is sourced from PubChem (CID 54719999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).