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

C28H33NO6S — CID 67713468

IUPAC3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-2-phenylbenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1cccc(CO)c1-c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H33NO6S/c1-2-11-22(26-27(31)21-15-8-3-4-9-16-23(21)35-28(26)32)29-36(33,34)24-17-10-14-20(18-30)25(24)19-12-6-5-7-13-19/h5-7,10,12-14,17,22,29-31H,2-4,8-9,11,15-16,18H2,1H3
InChIKeyBZZNPBBQAXTRIM-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.98
Rot. Bonds8

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

3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-2-phenylbenzenesulfonamide (PubChem CID 67713468) 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]-2-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-2-phenylbenzenesulfonamide
PubChem CID67713468
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]-2-phenylbenzenesulfonamide
SMILESCCCC(NS(=O)(=O)c1cccc(CO)c1-c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H33NO6S/c1-2-11-22(26-27(31)21-15-8-3-4-9-16-23(21)35-28(26)32)29-36(33,34)24-17-10-14-20(18-30)25(24)19-12-6-5-7-13-19/h5-7,10,12-14,17,22,29-31H,2-4,8-9,11,15-16,18H2,1H3
InChIKeyBZZNPBBQAXTRIM-UHFFFAOYSA-N
XLogP4.98
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.98
H-Bond Donors ≤ 53
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]-2-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]-2-phenylbenzenesulfonamide (CID 67713468) is 3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-2-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]-2-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]-2-phenylbenzenesulfonamide is CCCC(NS(=O)(=O)c1cccc(CO)c1-c1ccccc1)c1c(O)c2c(oc1=O)CCCCCC2.
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]-2-phenylbenzenesulfonamide?
The InChIKey is BZZNPBBQAXTRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-2-11-22(26-27(31)21-15-8-3-4-9-16-23(21)35-28(26)32)29-36(33,34)24-17-10-14-20(18-30)25(24)19-12-6-5-7-13-19/h5-7,10,12-14,17,22,29-31H,2-4,8-9,11,15-16,18H2,1H3.
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]-2-phenylbenzenesulfonamide?
3-(hydroxymethyl)-N-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)butyl]-2-phenylbenzenesulfonamide has a molecular weight of 511.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 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]-2-phenylbenzenesulfonamide is sourced from PubChem (CID 67713468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).