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

C25H31N3O5S — CID 54688979

IUPACN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3
InChIKeyVDVDBLXUHMXJMB-UHFFFAOYSA-N
MW485.61 g/mol
LogP4.33
Rot. Bonds6

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

N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (PubChem CID 54688979) has the molecular formula C25H31N3O5S and a molecular weight of 485.61 g/mol. Its IUPAC name is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
PubChem CID54688979
Molecular FormulaC25H31N3O5S
Molecular Weight485.61 g/mol
Exact Mass485.20
IUPAC NameN-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide
SMILESCC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2
InChIInChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3
InChIKeyVDVDBLXUHMXJMB-UHFFFAOYSA-N
XLogP4.33
TPSA114.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.61
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide (CID 54688979) is N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is CC(C)C(c1cccc(NS(=O)(=O)c2cn(C)cn2)c1)c1c(O)c2c(oc1=O)CCCCCC2.
What is the InChIKey of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is VDVDBLXUHMXJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S/c1-16(2)22(23-24(29)19-11-6-4-5-7-12-20(19)33-25(23)30)17-9-8-10-18(13-17)27-34(31,32)21-14-28(3)15-26-21/h8-10,13-16,22,27,29H,4-7,11-12H2,1-3H3.
What are the key properties of N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide?
N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide has a molecular weight of 485.61 g/mol, XLogP of 4.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(4-hydroxy-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyran-3-yl)-2-methylpropyl]phenyl]-1-methylimidazole-4-sulfonamide is sourced from PubChem (CID 54688979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).