N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide

C24H33NO5S — CID 67713168

IUPACN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide
SMILESCCCC(NS(=O)(=O)CCCc1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C24H33NO5S/c1-2-11-20(25-31(28,29)17-10-14-18-12-6-5-7-13-18)22-23(26)19-15-8-3-4-9-16-21(19)30-24(22)27/h5-7,12-13,20,25-26H,2-4,8-11,14-17H2,1H3
InChIKeyAQUDSLUSPUHCJY-UHFFFAOYSA-N
MW447.60 g/mol
LogP4.40
Rot. Bonds9

About N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide

N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide (PubChem CID 67713168) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide.

Molecular Properties

Compound NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide
PubChem CID67713168
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC NameN-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide
SMILESCCCC(NS(=O)(=O)CCCc1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C24H33NO5S/c1-2-11-20(25-31(28,29)17-10-14-18-12-6-5-7-13-18)22-23(26)19-15-8-3-4-9-16-21(19)30-24(22)27/h5-7,12-13,20,25-26H,2-4,8-11,14-17H2,1H3
InChIKeyAQUDSLUSPUHCJY-UHFFFAOYSA-N
XLogP4.40
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide?
The IUPAC name of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide (CID 67713168) is N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide.
What is the SMILES notation for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide?
The canonical SMILES for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide is CCCC(NS(=O)(=O)CCCc1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide?
The InChIKey is AQUDSLUSPUHCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-2-11-20(25-31(28,29)17-10-14-18-12-6-5-7-13-18)22-23(26)19-15-8-3-4-9-16-21(19)30-24(22)27/h5-7,12-13,20,25-26H,2-4,8-11,14-17H2,1H3.
What are the key properties of N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide?
N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide has a molecular weight of 447.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-3-phenylpropane-1-sulfonamide is sourced from PubChem (CID 67713168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).