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

C28H33NO6S — CID 67713467

IUPAC3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide
SMILESCCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc(CO)c1
InChIInChI=1S/C28H33NO6S/c1-2-11-24(26-27(31)23-16-8-3-4-9-17-25(23)35-28(26)32)29(21-13-6-5-7-14-21)36(33,34)22-15-10-12-20(18-22)19-30/h5-7,10,12-15,18,24,30-31H,2-4,8-9,11,16-17,19H2,1H3
InChIKeyQOPSLYZRTYFXSN-UHFFFAOYSA-N
MW511.64 g/mol
LogP5.23
Rot. Bonds8

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

3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide (PubChem CID 67713467) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide
PubChem CID67713467
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Name3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide
SMILESCCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc(CO)c1
InChIInChI=1S/C28H33NO6S/c1-2-11-24(26-27(31)23-16-8-3-4-9-17-25(23)35-28(26)32)29(21-13-6-5-7-14-21)36(33,34)22-15-10-12-20(18-22)19-30/h5-7,10,12-15,18,24,30-31H,2-4,8-9,11,16-17,19H2,1H3
InChIKeyQOPSLYZRTYFXSN-UHFFFAOYSA-N
XLogP5.23
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.64
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide (CID 67713467) is 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide is CCCC(c1c(O)c2c(oc1=O)CCCCCC2)N(c1ccccc1)S(=O)(=O)c1cccc(CO)c1.
What is the InChIKey of 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide?
The InChIKey is QOPSLYZRTYFXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-2-11-24(26-27(31)23-16-8-3-4-9-17-25(23)35-28(26)32)29(21-13-6-5-7-14-21)36(33,34)22-15-10-12-20(18-22)19-30/h5-7,10,12-15,18,24,30-31H,2-4,8-9,11,16-17,19H2,1H3.
What are the key properties of 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide?
3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide has a molecular weight of 511.64 g/mol, XLogP of 5.23, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 67713467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).