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

C28H28N2O5S — CID 54685678

IUPAC2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C28H28N2O5S/c29-17-20-8-5-6-13-24(20)36(33,34)30-21-10-7-9-19(16-21)25(18-14-15-18)26-27(31)22-11-3-1-2-4-12-23(22)35-28(26)32/h5-10,13,16,18,25,30-31H,1-4,11-12,14-15H2
InChIKeyHEKGABFWPLZYTH-UHFFFAOYSA-N
MW504.61 g/mol
LogP5.22
Rot. Bonds6

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

2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (PubChem CID 54685678) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
PubChem CID54685678
Molecular FormulaC28H28N2O5S
Molecular Weight504.61 g/mol
Exact Mass504.17
IUPAC Name2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide
SMILESN#Cc1ccccc1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIInChI=1S/C28H28N2O5S/c29-17-20-8-5-6-13-24(20)36(33,34)30-21-10-7-9-19(16-21)25(18-14-15-18)26-27(31)22-11-3-1-2-4-12-23(22)35-28(26)32/h5-10,13,16,18,25,30-31H,1-4,11-12,14-15H2
InChIKeyHEKGABFWPLZYTH-UHFFFAOYSA-N
XLogP5.22
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.61
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The IUPAC name of 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide (CID 54685678) is 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The canonical SMILES for 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is N#Cc1ccccc1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1.
What is the InChIKey of 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
The InChIKey is HEKGABFWPLZYTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O5S/c29-17-20-8-5-6-13-24(20)36(33,34)30-21-10-7-9-19(16-21)25(18-14-15-18)26-27(31)22-11-3-1-2-4-12-23(22)35-28(26)32/h5-10,13,16,18,25,30-31H,1-4,11-12,14-15H2.
What are the key properties of 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide?
2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide has a molecular weight of 504.61 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 54685678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).