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

C29H32N2O5S — CID 54688010

IUPAC4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide
SMILESCCCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C29H32N2O5S/c1-2-3-11-24(27-28(32)25-12-6-4-5-7-13-26(25)36-29(27)33)21-9-8-10-22(18-21)31-37(34,35)23-16-14-20(19-30)15-17-23/h8-10,14-18,24,31-32H,2-7,11-13H2,1H3
InChIKeyUZZNRAUXEFSJJZ-UHFFFAOYSA-N
MW520.65 g/mol
LogP6.00
Rot. Bonds8

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

4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide (PubChem CID 54688010) has the molecular formula C29H32N2O5S and a molecular weight of 520.65 g/mol. Its IUPAC name is 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide
PubChem CID54688010
Molecular FormulaC29H32N2O5S
Molecular Weight520.65 g/mol
Exact Mass520.20
IUPAC Name4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide
SMILESCCCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C29H32N2O5S/c1-2-3-11-24(27-28(32)25-12-6-4-5-7-13-26(25)36-29(27)33)21-9-8-10-22(18-21)31-37(34,35)23-16-14-20(19-30)15-17-23/h8-10,14-18,24,31-32H,2-7,11-13H2,1H3
InChIKeyUZZNRAUXEFSJJZ-UHFFFAOYSA-N
XLogP6.00
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.65
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide (CID 54688010) is 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide is CCCCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide?
The InChIKey is UZZNRAUXEFSJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O5S/c1-2-3-11-24(27-28(32)25-12-6-4-5-7-13-26(25)36-29(27)33)21-9-8-10-22(18-21)31-37(34,35)23-16-14-20(19-30)15-17-23/h8-10,14-18,24,31-32H,2-7,11-13H2,1H3.
What are the key properties of 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide?
4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide has a molecular weight of 520.65 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)pentyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54688010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).