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

C29H33NO5S — CID 54688934

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)CCc3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C29H33NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,19,21,26,30-31H,1-2,6-7,13-18H2
InChIKeyHWALLEXYUXPUDY-UHFFFAOYSA-N
MW507.65 g/mol
LogP5.53
Rot. Bonds8

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide (PubChem CID 54688934) has the molecular formula C29H33NO5S and a molecular weight of 507.65 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]-2-phenylethanesulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide
PubChem CID54688934
Molecular FormulaC29H33NO5S
Molecular Weight507.65 g/mol
Exact Mass507.21
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)CCc3ccccc3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C29H33NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,19,21,26,30-31H,1-2,6-7,13-18H2
InChIKeyHWALLEXYUXPUDY-UHFFFAOYSA-N
XLogP5.53
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.65
LogP ≤ 55.53
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]-2-phenylethanesulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide (CID 54688934) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide.
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]-2-phenylethanesulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)CCc3ccccc3)c1)C1CC1)CCCCCC2.
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]-2-phenylethanesulfonamide?
The InChIKey is HWALLEXYUXPUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5S/c31-28-24-13-6-1-2-7-14-25(24)35-29(32)27(28)26(21-15-16-21)22-11-8-12-23(19-22)30-36(33,34)18-17-20-9-4-3-5-10-20/h3-5,8-12,19,21,26,30-31H,1-2,6-7,13-18H2.
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]-2-phenylethanesulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]-2-phenylethanesulfonamide has a molecular weight of 507.65 g/mol, XLogP of 5.53, 8 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]-2-phenylethanesulfonamide is sourced from PubChem (CID 54688934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).