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

C25H27N3O5S — CID 54688971

IUPACN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C25H27N3O5S/c29-24-19-8-3-1-2-4-9-20(19)33-25(30)23(24)22(16-10-11-16)17-6-5-7-18(14-17)28-34(31,32)21-15-26-12-13-27-21/h5-7,12-16,22,28-29H,1-4,8-11H2
InChIKeyWNCDONXNUJGEGE-UHFFFAOYSA-N
MW481.57 g/mol
LogP4.14
Rot. Bonds6

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

N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide (PubChem CID 54688971) has the molecular formula C25H27N3O5S and a molecular weight of 481.57 g/mol. Its IUPAC name is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide.

Molecular Properties

Compound NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide
PubChem CID54688971
Molecular FormulaC25H27N3O5S
Molecular Weight481.57 g/mol
Exact Mass481.17
IUPAC NameN-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide
SMILESO=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2
InChIInChI=1S/C25H27N3O5S/c29-24-19-8-3-1-2-4-9-20(19)33-25(30)23(24)22(16-10-11-16)17-6-5-7-18(14-17)28-34(31,32)21-15-26-12-13-27-21/h5-7,12-16,22,28-29H,1-4,8-11H2
InChIKeyWNCDONXNUJGEGE-UHFFFAOYSA-N
XLogP4.14
TPSA122.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide?
The IUPAC name of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide (CID 54688971) is N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide.
What is the SMILES notation for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide?
The canonical SMILES for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide is O=c1oc2c(c(O)c1C(c1cccc(NS(=O)(=O)c3cnccn3)c1)C1CC1)CCCCCC2.
What is the InChIKey of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide?
The InChIKey is WNCDONXNUJGEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O5S/c29-24-19-8-3-1-2-4-9-20(19)33-25(30)23(24)22(16-10-11-16)17-6-5-7-18(14-17)28-34(31,32)21-15-26-12-13-27-21/h5-7,12-16,22,28-29H,1-4,8-11H2.
What are the key properties of N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide?
N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide has a molecular weight of 481.57 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[cyclopropyl-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)methyl]phenyl]pyrazine-2-sulfonamide is sourced from PubChem (CID 54688971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).