3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide

C28H33NO6S — CID 139692355

IUPAC3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
SMILESCC(C)C(c1cccc(-c2c(CO)cccc2S(N)(=O)=O)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H33NO6S/c1-17(2)24(26-27(31)21-12-5-3-4-6-13-22(21)35-28(26)32)18-9-7-10-19(15-18)25-20(16-30)11-8-14-23(25)36(29,33)34/h7-11,14-15,17,24,30-31H,3-6,12-13,16H2,1-2H3,(H2,29,33,34)
InChIKeyIUUKWTQPOUWINM-UHFFFAOYSA-N
MW511.64 g/mol
LogP4.60
Rot. Bonds6

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

3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide (PubChem CID 139692355) has the molecular formula C28H33NO6S and a molecular weight of 511.64 g/mol. Its IUPAC name is 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
PubChem CID139692355
Molecular FormulaC28H33NO6S
Molecular Weight511.64 g/mol
Exact Mass511.20
IUPAC Name3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide
SMILESCC(C)C(c1cccc(-c2c(CO)cccc2S(N)(=O)=O)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C28H33NO6S/c1-17(2)24(26-27(31)21-12-5-3-4-6-13-22(21)35-28(26)32)18-9-7-10-19(15-18)25-20(16-30)11-8-14-23(25)36(29,33)34/h7-11,14-15,17,24,30-31H,3-6,12-13,16H2,1-2H3,(H2,29,33,34)
InChIKeyIUUKWTQPOUWINM-UHFFFAOYSA-N
XLogP4.60
TPSA130.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.64
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide (CID 139692355) is 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide is CC(C)C(c1cccc(-c2c(CO)cccc2S(N)(=O)=O)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
The InChIKey is IUUKWTQPOUWINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO6S/c1-17(2)24(26-27(31)21-12-5-3-4-6-13-22(21)35-28(26)32)18-9-7-10-19(15-18)25-20(16-30)11-8-14-23(25)36(29,33)34/h7-11,14-15,17,24,30-31H,3-6,12-13,16H2,1-2H3,(H2,29,33,34).
What are the key properties of 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide?
3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide has a molecular weight of 511.64 g/mol, XLogP of 4.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(hydroxymethyl)-2-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 139692355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).