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

C26H28ClNO5S — CID 54682801

IUPAC4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
SMILESCCC(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C26H28ClNO5S/c1-2-21(24-25(29)22-10-5-3-4-6-11-23(22)33-26(24)30)17-8-7-9-19(16-17)28-34(31,32)20-14-12-18(27)13-15-20/h7-9,12-16,21,28-29H,2-6,10-11H2,1H3
InChIKeyYXDSUTZGWOOLTI-UHFFFAOYSA-N
MW502.03 g/mol
LogP6.00
Rot. Bonds6

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

4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide (PubChem CID 54682801) has the molecular formula C26H28ClNO5S and a molecular weight of 502.03 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
PubChem CID54682801
Molecular FormulaC26H28ClNO5S
Molecular Weight502.03 g/mol
Exact Mass501.14
IUPAC Name4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide
SMILESCCC(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C26H28ClNO5S/c1-2-21(24-25(29)22-10-5-3-4-6-11-23(22)33-26(24)30)17-8-7-9-19(16-17)28-34(31,32)20-14-12-18(27)13-15-20/h7-9,12-16,21,28-29H,2-6,10-11H2,1H3
InChIKeyYXDSUTZGWOOLTI-UHFFFAOYSA-N
XLogP6.00
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.03
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide (CID 54682801) is 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide is CCC(c1cccc(NS(=O)(=O)c2ccc(Cl)cc2)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide?
The InChIKey is YXDSUTZGWOOLTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO5S/c1-2-21(24-25(29)22-10-5-3-4-6-11-23(22)33-26(24)30)17-8-7-9-19(16-17)28-34(31,32)20-14-12-18(27)13-15-20/h7-9,12-16,21,28-29H,2-6,10-11H2,1H3.
What are the key properties of 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide?
4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide has a molecular weight of 502.03 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)propyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54682801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).